Structural, Merchanical Thermodynamic, and Optical Properties OF Condensed Matter

Hot optical phonon decay in carbon nanotubes

G. Pennington, S. J. Kilpatrick, and A. E. Wickenden
We simulate hot optical phonon decay in small diameter (<0.7 nm) carbon nanotubes, solving the phonon Boltzmann transport equation using Monte Carlo methods incorporating the full phonon spectrum and phonon-phonon scattering. Results indicate decay times inversely proportional to the lattice temper ... [Appl. Phys. Lett. 93, 093110 (2008)] published Thu Sep 4, 2008.

Transformation from molecular to polymeric nitrogen at high pressures and temperatures: In situ x-ray diffraction study

I. A. Trojan, M. I. Eremets, S. A. Medvedev, A. G. Gavriliuk, and V. B. Prakapenka
We studied the mechanism of the structural transformation of molecular nitrogen to atomic single-bonded nitrogen with a cubic gauche (cg-N) crystal structure using x-ray diffraction in situ at a pressure of ~140 GPa and temperatures up to 2000 K in a diamond anvil cell. The anvils, with a toroidal ... [Appl. Phys. Lett. 93, 091907 (2008)] published Thu Sep 4, 2008.

Controlling the fluorescence lifetime of a single emitter on the nanoscale using a plasmonic superlens

L. S. Froufe-Perez and R. Carminati
Coupling a single dipole emitter to a metallic nanoparticle through the optical modes of a planar superlens made of left-handed material can lead to substantial modifications of its spontaneous decay rate. We provide a quantitative study based on exact numerical simulation and show that such a schem ... [Phys. Rev. B 78, 125403 (2008)] published Thu Sep 4, 2008.

Segregation of Cr impurities at bcc iron surfaces: First-principles calculations

Adam Kiejna and Elwira Wachowicz
The segregation of Cr impurities placed in different layers at four low-index iron surfaces is studied from first principles in the dilute limit of Cr concentration. The surface segregation depends strongly on the surface orientation. For a single Cr atom in the computational cell, configurations wi ... [Phys. Rev. B 78, 113403 (2008)] published Thu Sep 4, 2008.

Water uptake coefficients and deliquescence of NaCl nanoparticles at atmospheric relative humidities from molecular dynamics simulations

Ranjit Bahadur and Lynn M. Russell
Deliquescence properties of sodium chloride are size dependent for particles smaller than 100 nm. Molecular dynamics (MD) simulations are used to determine deliquescence relative humidity (DRH) for particles in this size range by modeling idealized particles in contact with humid air. Constant humid ... [J. Chem. Phys. 129, 094508 (2008)] published Thu Sep 4, 2008.

Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions

Valentina Marcon, Thorsten Vehoff, James Kirkpatrick, Cheol Jeong, Do Y. Yoon et al.
Using atomistic molecular dynamic simulations we study the transitions between solid herringbone and liquid crystalline hexagonal mesophases of discotic liquid crystals formed by hexabenzocoronene derivatives. Combining a united atom representation for the side chains with the fully atomistic descri ... [J. Chem. Phys. 129, 094505 (2008)] published Thu Sep 4, 2008.

Coverage-dependent quantum versus classical scattering of thermal neon atoms from Li/Cu(100)

D. A. MacLaren, C. Huang, A. C. Levi, and W. Allison
We show that subtle variations in surface structure can enhance quantum scattering and quench atom-surface energy transfer. The scattering of thermal energy neon atoms from a lithium overlayer on a copper substrate switches between a classical regime, dominated by multiphonon interactions, and a qua ... [J. Chem. Phys. 129, 094706 (2008)] published Thu Sep 4, 2008.

Finite-size scaling of [sup 4]He at the superfluid transition

Francis M. Gasparini, Mark O. Kimball, Kevin P. Mooney, and Manuel Diaz-Avila
Experimental results for confined He are reviewed that are relevant to correlation-length scaling near the superfluid transition. Data are discussed for which the uniform confinement represents dimensionality crossover from three dimensions (3D) to 2D, 1D, and 0D. In addition, data for the onset of ... [Rev. Mod. Phys. 80, 1009 (2008)] published Thu Sep 4, 2008.

Optical detection and characterization of graphene by broadband spectrophotometry

Alexander Gray, Mehdi Balooch, Stephane Allegret, Stefan De Gendt, and Wei-E Wang
The spectra of optical constants, index of refraction (n), and extinction coefficient (k) of graphene and graphite are obtained in the wavelength range of 1901000 nm (6.531.24 eV) using broadband optical spectrophotometry in conjunction with the ForouhiBloomer dispersion relations for n and k. Measu ... [J. Appl. Phys. 104, 053109 (2008)] published Thu Sep 4, 2008.

Structural, electrical, and optical properties of thermally evaporated nanocrystalline PbTe films

Jianfei Wang, Juejun Hu, Xiaochen Sun, Anuradha M. Agarwal, Lionel C. Kimerling et al.
Nanocrystalline PbTe films are deposited on different substrates at room temperature through thermal evaporation. The films are stoichiometric single-phase polycrystalline with (200) texture. Electrical properties of the films are analyzed in the framework of a grain boundary channel conduction mode ... [J. Appl. Phys. 104, 053707 (2008)] published Thu Sep 4, 2008.

Direct structural evidence of the change in N-III bonding in (GaIn)(NAs) before and after thermal annealing

K. Volz, T. Torunski, O. Rubel, and W. Stolz
The blueshift of the fundamental energy gap of (GaIn)(NAs) upon thermal treatment is well established. However, the physical reason is still controversially discussed in literature. In the present paper we give direct structural evidence using transmission electron microscopy in combination with str ... [J. Appl. Phys. 104, 053504 (2008)] published Thu Sep 4, 2008.

Determination of complex refractive index of thin metal films from terahertz time-domain spectroscopy

Da-xiang Zhou, E. P. J. Parrott, Douglas J. Paul, and J. Axel Zeitler
Thin metal films alone or incorporated in a multilayer stack structure with dielectric films are good candidates of terahertz absorbers necessary for achieving the maximum responsivity in microbolometer devices. However, the design and optimization of these absorber structures depend on the knowledg ... [J. Appl. Phys. 104, 053110 (2008)] published Thu Sep 4, 2008.

Electroluminescent characteristics of scandium and yttrium 8-quinolinolates

Marina A. Katkova, Vasilii A. Ilichev, Alexey N. Konev, Mikhail N. Bochkarev, Alexey G. Vitukhnovsky et al.
Efficient electroluminescence (EL) was obtained in organic light-emitting devices using 8-quinolinolate complexes of scandium (Scq) and yttrium (Yq) as emitters. Compared to the device based on the analogous Alq complex, no notable difference in the EL performances of the Yq device can be found; how ... [J. Appl. Phys. 104, 053706 (2008)] published Thu Sep 4, 2008.

Acoustic waves guided by a fluid layer on a piezoelectric substrate

A. N. Darinskii and M. Weihnacht
This paper theoretically studies the propagation and the generation of leaky acoustic waves in a fluid layer enclosed between the half-infinite YZ-LiNbO (lithium niobate) substrate coated with a thin SiO (silicone dioxide) layer and the half-infinite domain occupied by silicone rubber. The plane wav ... [J. Appl. Phys. 104, 054904 (2008)] published Thu Sep 4, 2008.

Structural and dielectric properties of epitaxial SrTiO[sub 3] films grown directly on GaAs substrates by laser molecular beam epitaxy

Z. P. Wu, W. Huang, K. H. Wong, and J. H. Hao
Epitaxial SrTiO films were grown on GaAs (001) substrates without any buffer layers using laser molecular beam epitaxy technique. The reflection high-energy electron diffraction observations have revealed that a layer-by-layer growth of SrTiO was achieved at optimized deposition conditions. The crys ... [J. Appl. Phys. 104, 054103 (2008)] published Thu Sep 4, 2008.

A Blue-Emitting Gd(Nb,P)O[sub 4]:Bi[sup 3+] Phosphor for Cold Cathode Fluorescent Lamp Applications

Jung Min Kim, Bo Yong Han, Hyun Ju Lee, and Jae Soo Yoo
A phosphor, GdBiNbPO, was synthesized by substituting phosphate, PO, into a niobate-based GdNbO host lattice. This phosphor showed dramatically improved luminance intensity in the blue region under 254 nm excitation compared to reports for GdNbO:Bi. The band-to-band transitions of PO in GdBiNbPO ar ... [Electrochem. Solid-State Lett. 11, E29 (2008)] published Thu Sep 4, 2008.

Role of Strontium in Oxide Epitaxy on Silicon (001)

J. W. Reiner, K. F. Garrity, F. J. Walker, S. Ismail-Beigi, and C. H. Ahn
Epitaxial oxide-Si heterostructures, which integrate the functionality of crystalline oxides with Si technology, are made possible by a submonolayer of Sr deposited on Si (001). We find by electron diffraction studies using single termination Si wafers that this Sr submonolayer replaces the top laye ... [Phys. Rev. Lett. 101, 105503 (2008)] published Thu Sep 4, 2008.

Surface stress induced structural transformations and pseudoelastic effects in palladium nanowires

Jijun Lao and Dorel Moldovan
Using molecular dynamics simulations, we investigate the surface stress induced structural transformations and pseudoelastic behaviors in palladium nanowires. For wires with a initial orientation, the simulations indicate that when the cross-sectional area is less than 2.18 x 2.18 nm, the nanowi ... [Appl. Phys. Lett. 93, 093108 (2008)] published Wed Sep 3, 2008.

Polarization of defect related optical transitions in chalcopyrites

Katja Hones, Michael Eickenberg, Susanne Siebentritt, and Clas Persson
We investigate the symmetry of shallow acceptors in Cu chalcopyrites by polarization dependent photoluminescence measurements and density functional calculations. We determine the influence of the band symmetry versus the site symmetry. The polarization of the emitted or absorbed light is parallel t ... [Appl. Phys. Lett. 93, 092102 (2008)] published Wed Sep 3, 2008.

Realization of write-once-read-many-times memory devices based on poly(N-vinylcarbazole) by thermally annealing

Jian Lin and Dongge Ma
A nonvolatile write-once-read-many-time (WORM-time) memory device based on poly(N-vinylcarbazole) (PVK) films was realized by thermally annealing. The device can be fabricated using a simple spin coat method. It was found that the control of PVK film surface morphology by thermally annealing plays a ... [Appl. Phys. Lett. 93, 093505 (2008)] published Wed Sep 3, 2008.

Ultrafast electron dynamics and cubic optical nonlinearity of freestanding thin film of double walled carbon nanotubes

N. Kamaraju, Sunil Kumar, B. Karthikeyan, Alexander Moravsky, R. O. Loutfy et al.
Ultrafast degenerate pump-probe experiments performed on a freestanding film of double walled carbon nanotubes near the first metallic transition energy of outer tube show ultrafast (97 fs) photobleaching followed by a photoinduced absorption with a slow relaxation of 1.8 ps. Femtosecond closed and ... [Appl. Phys. Lett. 93, 091903 (2008)] published Wed Sep 3, 2008.

The alpha - gamma - epsilon triple point of iron investigated by high pressure--high temperature neutron scattering

S. Klotz, Y. Le Godec, Th. Strassle, and U. Stuhr
We present high pressurehigh temperature diffraction data in the 010 GPa and 3001000 K range of all three main iron phases. The refinements of the diffraction patterns give molar volumes to high precision and show that the alphagammaepsilon triple point is located at 8.20.1 GPa and 678 K. These val ... [Appl. Phys. Lett. 93, 091904 (2008)] published Wed Sep 3, 2008.

A yellow-emitting Ce[sup 3+] phosphor, La[sub 1 - x]Ce[sub x]Sr[sub 2]AlO[sub 5], for white light-emitting diodes

Won Bin Im, Young-Il Kim, Natalie N. Fellows, Hisashi Masui, G. A. Hirata et al.
A yellow-emitting phosphor, LaCeSrAlO, is reported that displays a peak in the excitation at 450 nm and a peak in the emission at 556 nm. When this phosphor is pumped by a blue InGaN light-emitting diode (lambda=450 nm) we obtain white light with color rendering index (R) between 81 and 85 and co ... [Appl. Phys. Lett. 93, 091905 (2008)] published Wed Sep 3, 2008.

Terahertz emission from black silicon

P. Hoyer, M. Theuer, R. Beigang, and E.-B. Kley
We report on a terahertz emitter made out of black silicon. The black surface structure absorbs the whole optical pump power in the very surface. In contrast to expectations for indirect semiconductors, the black structure shows an emission in the terahertz range. The emitted radiation of the black ... [Appl. Phys. Lett. 93, 091106 (2008)] published Wed Sep 3, 2008.

Anomalous elasticity in nematic and smectic elastomer tubule phases

Olaf Stenull
We study anomalous elasticity in the tubule phases of nematic and smectic elastomer membranes, which are flat in one direction and crumpled in another. These phases share the same macroscopic symmetry properties including spontaneously broken in-plane isotropy and hence belong to the same universali ... [Phys. Rev. E 78, 031704 (2008)] published Wed Sep 3, 2008.

Time-resolved spectra of single-bubble sonoluminescence in sulfuric acid with a streak camera

Weizhong Chen, Wei Huang, Yue Liang, Xianxian Gao, and Weicheng Cui
The time-resolved spectra of single-bubble sonoluminescence (SBSL) in sulfuric acid have been observed with a streak camera after a spectrograph. The spectral center evolves from infrared to ultraviolet gradually within a SBSL duration, which corresponds to an increase of temperature. The peak tempe ... [Phys. Rev. E 78, 035301 (2008)] published Wed Sep 3, 2008.

Single-atom box: Bosonic staircase and effects of parity

D. V. Averin, T. Bergeman, P. R. Hosur, and C. Bruder
We have developed a theory of a Josephson junction formed by two tunnel-coupled Bose-Einstein condensates in a double-well potential in the regime of strong atom-atom interaction for an arbitrary total number N of bosons in the condensates. The tunnel resonances in the junction are shown to be perio ... [Phys. Rev. A 78, 031601 (2008)] published Wed Sep 3, 2008.

Theory of the excitation of the vibrational mode of an adatom-substrate system under a resonant laser field

Jie Ma (&#x9A6C;&#x6770;), Enge Wang (&#x738B;&#x6069;&#x54E5;), Zhenyu Zhang (&#x5F20;&#x632F;&#x5B87;), and Biao Wu (&#x5434;&#x98D9;)
We present a theoretical description of the excitation of a stretch mode and energy transfers among different degrees of freedom within an adatom-substrate system under an infrared resonant laser field. There are two competing mechanisms via which the adatom-substrate bond can be highly excited: The ... [Phys. Rev. B 78, 125303 (2008)] published Wed Sep 3, 2008.

Proposal for the direct optical detection of pure spin currents in semiconductors

Jiang-Tao Liu and Kai Chang
We suggest a different practical scheme for the direct detection of pure spin current by using the two-color Faraday rotation of optical quantum interference process (QUIP) in a semiconductor system. We demonstrate theoretically that the Faraday rotation of QUIP depends sensitively on the spin orien ... [Phys. Rev. B 78, 113304 (2008)] published Wed Sep 3, 2008.

Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations

Agnes Dewaele, Marc Torrent, Paul Loubeyre, and Mohamed Mezouar
The ambient temperature equations of state (EoS) of iron, cobalt, nickel, zinc, molybdenum, and silver have been measured by x-ray diffraction. These transition metals were compressed using diamond anvil cells with a helium pressure transmitting medium. The maximum pressure reached during these expe ... [Phys. Rev. B 78, 104102 (2008)] published Wed Sep 3, 2008.

Theoretical trend of ion exchange ability with divalent cations in hydroxyapatite

Katsuyuki Matsunaga, Hiroki Inamori, and Hidenobu Murata
First-principles calculations are performed for hydroxyapatite (Hap) in order to investigate the relative ion exchange ability with divalent cations such as Mg, Ni, Cu, Zn, Sr, Cd, Ba, and Pb. Their ionic substitutional energies are calculated from total energies of supercells and chemical potential ... [Phys. Rev. B 78, 094101 (2008)] published Wed Sep 3, 2008.

Noncontact modulated laser calorimetry of liquid silicon in a static magnetic field

Hidekazu Kobatake, Hiroyuki Fukuyama, Izuru Minato, Takao Tsukada, and Satoshi Awaji
Accurate thermal transport properties of high-temperature liquid silicon, such as those of heat capacity, emissivity, and thermal conductivity, are required for improving numerical modeling to produce high-quality silicon crystals using the Czochralski method. However, contamination from contact mat ... [J. Appl. Phys. 104, 054901 (2008)] published Wed Sep 3, 2008.

Advances in the mass spectrometric study of the laser vaporization of graphite

R. Pflieger, M. Sheindlin, and J.-Y. Colle
Reliable experimental data on graphite vaporization and especially on carbon vapor composition exist only up to 25003000 K. Data measured at higher temperatures are questionable due to several experimental limitations, such as the difficult temperature determination and the not straightforward corre ... [J. Appl. Phys. 104, 054902 (2008)] published Wed Sep 3, 2008.

Vacuum ultraviolet absorption spectra of solid N[sub 2]O and CO[sub 2] at 53 K

Kevin M. Monahan and William C. Walker
Photoabsorption spectra of thin films of solid NO and CO were obtained in the 105240 nm wavelength region. The gas phase absorption continua were shifted by as much as 0.53 eV in the solid. Dipole forbidden transitions such as NO(Delta<--Sigma), CO(Delta<--Sigma), and CO(Pi<--Sigma) were intensified ... [J. Chem. Phys. 63, 1676 (2008)] published Wed Sep 3, 2008.

Dominance of dipole coupling over isotope shift effects for internal crystal modes: nu [sub 3] of KNO[sub 3] (III)

J. Paul Devlin and Roger Frech
The occurrence of well-separated and sharp transverse and longitudinal optic mode Raman features for the nitrate asymmetric stretching mode of KNO (III) presents an exceptional opportunity to observe the effect of isotopic dilution on the dynamics of a crystal mode based on an intensely infrared act ... [J. Chem. Phys. 63, 1663 (2008)] published Wed Sep 3, 2008.

Molecular models of the smectic-C phase and magnetic resonance experiments

A. Wulf
In recent molecular models of the smectic-C phase the tilt angle chi is related to a characteristic biaxial order parameter [mu]; chi=const. x [mu], for small chi. We derive the effective nuclear spin Hamiltonian taking into account the orientational order parameter [mu], and apply this Hamiltonian ... [J. Chem. Phys. 63, 1564 (2008)] published Wed Sep 3, 2008.

Measurements of longitudinal and transverse ultrasonic wave velocities in compressed solidified argon and their relationship to melting theory

Kozo Ishizaki, Ian L. Spain, and Pedro Bolsaitis
Measurements of longitudinal and transverse ultrasonic wave velocities have been made on compressed, solidified argon for pressures up to 6 kbar (600 MPa) corresponding to melting temperatures in the range 123206 K. Velocities in the solid phase were measured along isochores to within ~10 K of the m ... [J. Chem. Phys. 63, 1401 (2008)] published Wed Sep 3, 2008.

Low frequency depolarized light scattering in the VH geometry from quinoline

Jacques Rouch, Jean Pierre Chabrat, Louis Letamendia, Claude Vaucamps, and N. D. Gershon
Low frequency depolarized light scattering spectra in the VH geometry are measured in liquid and supercooled quinoline from 37 to 35 degrees C and compared with the theory of Gershon and Oppenheim. The spectra are separated into contributions of different modes which can be dissipative and/or vibra ... [J. Chem. Phys. 63, 1383 (2008)] published Wed Sep 3, 2008.

A reply to Shahinpoor's comments on ''Alignment of nematic liquid crystals''

James D. Lee and A. Cemal Eringen
... [J. Chem. Phys. 63, 1321 (2008)] published Wed Sep 3, 2008.

Comments on the paper ''Alignment of nematic liquid crystals''

M. Shahinpoor
... [J. Chem. Phys. 63, 1319 (2008)] published Wed Sep 3, 2008.

Molecular dynamics of tert-butanol studied by neutron transmission

L. Q. Amaral, R. Fulfaro, and L. A. Vinhas
... [J. Chem. Phys. 63, 1312 (2008)] published Wed Sep 3, 2008.

Medium independent Duschinsky rotation in the S[sub 1] state of the azaazulenes and azulene

F. P. Burke, D. R. Eslinger, and G. J. Small
... [J. Chem. Phys. 63, 1309 (2008)] published Wed Sep 3, 2008.

On the theory of time resolved near-resonance light scattering

Horia Metiu, John Ross, and Abraham Nitzan
Time resolved resonance and near-resonance light scattering is analyzed by means of Green's operator formalism. We study the process of a photon wavepacket colliding with and scattered from a given molecule. Two decay components similar to those observed by Williams, Rousseau, and Dworetsky are obta ... [J. Chem. Phys. 63, 1289 (2008)] published Wed Sep 3, 2008.

Subpicosecond relaxation of localized electrons in liquid ammonia

D. Huppert, W. S. Struve, P. M. Rentzepis, and Joshua Jortner
We report the results of an experimental study of the optical bleaching of the absorption spectrum of the solvated electron in dilute NaNH and NaND(2 x 10 M) solutions by a single 1.06 [mu] psec pulse (pulse duration 6 psec, pulse energy 30 mJ). The absorption spectrum of the solvated electron was m ... [J. Chem. Phys. 63, 1205 (2008)] published Wed Sep 3, 2008.

Vaporization reactions in the ytterbium--fluorine system

Robert M. Biefeld and Harry A. Eick
The vaporization and sublimation reactions for the ytterbium fluoride system have been investigated by mass loss, x-ray powder diffraction, elemental analysis, and mass spectrometry. When YbF is heated in vacuum, it decomposes to give a metal rich vapor and a metal deficient residue until the compos ... [J. Chem. Phys. 63, 1190 (2008)] published Wed Sep 3, 2008.

Debye temperatures and cohesive properties

S. C. Abrahams and F. S. L. Hsu
Values of crystalline-solid Debye temperatures depend both on the method and temperature of measurement. Simple relationships between Debye temperatures and such cohesive properties as compressibility and melting point were derived over 60 years ago by Madelung, by Einstein, and by Lindemann. Debye ... [J. Chem. Phys. 63, 1162 (2008)] published Wed Sep 3, 2008.

Yield of singlet and triplet excitons from x-ray and ruby laser excitation of anthracene single crystals

R. C. Hughes and Z. G. Soos
A new method for determining the singlet:triplet yields for x-ray and ruby laser excited anthracene crystals is described. It was found that the ratio is higher than has been reported for x-ray excitation and lower than reported for ruby laser excitation. X-ray excitation produces roughly equal numb ... [J. Chem. Phys. 63, 1122 (2008)] published Wed Sep 3, 2008.

A Raman spectral study of amorphous solid water

C. G. Venkatesh, Stuart A. Rice, and John B. Bates
Raman spectra of amorphous solid HO, [HO(as)], DO(as), and 12% HO in DO(as) were measured over a temperature range from 30 to 120 degrees K. The spectra of HO(as) resemble those of liquid water more than they do those of ice lc or ice lh. The spectra suggest that the water molecules are located in ... [J. Chem. Phys. 63, 1065 (2008)] published Wed Sep 3, 2008.

Deuteron relaxation in liquid crystals: Di-n-alkoxyazoxybenzenes, n=1,7

Richard D. Orwoll, Chas. G. Wade, and B. M. Fung
Deuteron spin lattice relaxation T has been measured in the liquid crystal and liquid phases of di-methoxyazoxybenzene deuterated at the aromatic positions (PAA-d8) and di-n-heptyloxyazoxybenzene similarly deuterated (HOAB-d8). T of PAA-d8 was measured at 4.5 and 10.5 MHz over the entire liquid crys ... [J. Chem. Phys. 63, 986 (2008)] published Wed Sep 3, 2008.

Isotope effects in solutions of hydrogen and deuterium in niobium

S. A. Steward
Hydrogen and deuterium equilibrium pressures in the region of single-phase solid solutions (alpha phase) with niobium were collected. These measurements were within the temperature and composition ranges of 535 to 773 K and 0.02 to 0.20 hydrogen atomic fraction. Good partial molar enthalpy and entro ... [J. Chem. Phys. 63, 975 (2008)] published Wed Sep 3, 2008.

A Raman spectrophotometric study of the effect of N,N-dimethylformamide and the electrolytes NaClO[sub 4], Zn(ClO[sub 4])[sub 2], NaNO[sub 3], and Zn(NO[sub 3])[sub 2] on the structure of liquid water

Glen E. Rodgers and Robert A. Plane
In order to facilitate an investigation of water structure, the Raman spectra of binary and ternary solutions involving HO, N,N-dimethylformamide (DMF), NaClO, NaNO, Zn(ClO), and Zn(NO) have been studied. The resolution of the OH stretching region of these solutions has been attempted using both thr ... [J. Chem. Phys. 63, 818 (2008)] published Wed Sep 3, 2008.

Dielectric fluctuations, orientational fluctuations, and depolarized scattering

T. Keyes
Linear response theory and KirkwoodYvon theory are combined to calculate the dielectric tensor in the presence of a weak molecular orientational order. The results for the dielectric tensor are then used to calculate depolarized scattering intensities via the ''phenomenological'' theory. ... [J. Chem. Phys. 63, 815 (2008)] published Wed Sep 3, 2008.

Analysis of pitch--concentration dependences in some binary and ternary liquid crystal mixtures

C. S. Bak and M. M. Labes
Utilizing a general equation in which pitch in a mixture of liquid crystals is a quadratic function of the number densities of component molecules of given molecular twisting powers, we treat two special cases: binary cholesteric mixtures and a ternary mixture of two cholesteric and one nematic comp ... [J. Chem. Phys. 63, 805 (2008)] published Wed Sep 3, 2008.

Interdependence of guest radiationless transitions and localized phonon structure: NH and ND(A [sup 3] Pi) in rare gas lattices

V. E. Bondybey and L. E. Brus
Time and wavelength resolved fluorescence techniques are used to study vibrational relation of NH and ND(A Pi) substitutional guests in rare gas lattices. Temperature dependent localized phonon spectral structure is analyzed to show that the ground X Sigma state undergoes near free rotation, while t ... [J. Chem. Phys. 63, 794 (2008)] published Wed Sep 3, 2008.

Pseudorotational local mode participation in OH and OD(A [sup 2] Sigma [sup + ]) vibrational relaxation in a Ne lattice

L. E. Brus and V. E. Bondybey
Radiationless transitions within the A Sigma state of OH and OD in a Ne lattice at 4.2 degrees K are observed. The radicals are substitutional impurities undergoing slightly perturbed free rotation [D. S. Tinti, J. Chem. Phys. 48, 1459 (1968)]. The local phonon relaxation time is ?10 nsec. Emission ... [J. Chem. Phys. 63, 786 (2008)] published Wed Sep 3, 2008.

Thermodynamic perturbation theory for potentials of multipolar symmetry. I

J. C. Rasaiah, B. Larsen, and G. Stell
Earlier work in simple polar fluids is extended to higher multipolar terms. Some general properties of multipolar expansions and of the three-body terms that appear in them are considered. Illustrative application is made to a system of quadrupolar spheres. A method of incorporating the effects of n ... [J. Chem. Phys. 63, 722 (2008)] published Wed Sep 3, 2008.

A theory of the hard sphere solid

J. A. Barker
A ''self-consistent field'' theory based on the Bethe approximation and previously shown to reproduce the exact partition function for one-dimensional hard spheres at all densities and to give good results for classical harmonic and nearly harmonic crystals is applied to the three-dimensional hard-s ... [J. Chem. Phys. 63, 632 (2008)] published Wed Sep 3, 2008.

Author's reply to comments by Sheng, Priestley, and Wojtowicz

Dwight W. Berreman
... [J. Chem. Phys. 63, 1041 (2008)] published Wed Sep 3, 2008.

Comment on ''Elastic continuum theory cutoffs and order in nematics and solids''

Ping Sheng, E. B. Priestley, and Peter J. Wojtowicz
... [J. Chem. Phys. 63, 1040 (2008)] published Wed Sep 3, 2008.

Low-energy electron diffraction studies of molecular crystals: The surface structures of vapor-grown ice and naphthalene

L. E. Firment and G. A. Somorjai
Low-energy electron-diffraction patterns have been obtained from ice and naphthalene crystal surfaces vapor grown on the (111) face of platinum at low temperatures. The surfaces of both molecular crystals were well ordered, and can be identified as a hexagonal plane of ice and the (001) face of naph ... [J. Chem. Phys. 63, 1037 (2008)] published Wed Sep 3, 2008.

Conjugative and inductive effects of cyano group on the electro-optic properties in substituted cyano phenyl benzoate esters

N. V. Vijaya Raghavan and T. S. Chang
... [J. Chem. Phys. 63, 5493 (2008)] published Wed Sep 3, 2008.

Oxygen--oxygen pair correlation function for computer-simulated liquid water

D. E. O'Reilly
The oxygenoxygen pair correlation function g for computer-simulated water is calculated for the ice IcVII quasilattice model of liquid water and compared with the experiments of Stillinger and Rahman (SR) both at 1 atm and at a density corresponding to a pressure of 22 kbar. The agreement between mo ... [J. Chem. Phys. 63, 5432 (2008)] published Wed Sep 3, 2008.

Potential constants of K[sub 2]Zn(CN)[sub 4] in the crystal lattice

Llewellyn H. Jones and Basil I. Swanson
The vibrational spectra of the crystalline materials KZn(CN), KZn(CN), KZn(C N), K Zn(CN), and K Zn(CN) have been observed using infrared and Raman spectroscopy. A number of the potential constants in this system have been calculated from the various isotopic frequencies. It was necessary to constra ... [J. Chem. Phys. 63, 5401 (2008)] published Wed Sep 3, 2008.

The stimulated Raman spectrum of water and its relationship to liquid structure

Mark Sceats, Stuart A. Rice, and J. E. Butler
Stimulated Raman spectra (SRS) of HO, DO, HODO mixtures, and aqueous solutions of NaClO have been measured using a mode-locked, stabilized Nd glass laser operating in the TEM mode. Spectra with relatively narrow peaks were obtained in all cases, as predicted by the first order theory of SRS. Other e ... [J. Chem. Phys. 63, 5390 (2008)] published Wed Sep 3, 2008.

ESR linewidth and bonding parameter studies of Cu[sup 2 + ] amino acid complexes

B. N. Misra and S. D. Sharma
Based on the theoretical developments by Roberts and Koski, bonding parameters have been calculated in case of copper (II) complexes of amino acids. Hyperfine linewidth studies of the complexes based on Kivelson's development have been presented. ... [J. Chem. Phys. 63, 5322 (2008)] published Wed Sep 3, 2008.

Study of a central force model for liquid water by molecular dynamics

A. Rahman, F. H. Stillinger, and H. L. Lemberg
The simulation technique of molecular dynamics has been used to investigate a central-force model for liquid water at 22 degrees C and 1 g/cm. In this model, the same atomic pair potentials are used both for intramolecular and intermolecular interactions. Atomic pair correlation functions and veloc ... [J. Chem. Phys. 63, 5223 (2008)] published Wed Sep 3, 2008.

The effect of pressure on the near-neighbor distance in water

E. Whalley
When liquid water is compressed, the OO hydrogen bonds tend to contract because of the direct effect of the pressure, and the OOO angles tend to deviate more from the tetrahedral. The coupling between the OO stretching and OOO angle bending is such that the change of the angles tends to increase the ... [J. Chem. Phys. 63, 5205 (2008)] published Wed Sep 3, 2008.

Vacuum ultraviolet absorption spectra of solid OCS at 53 K

Kevin M. Monahan and William C. Walker
Photoabsorption spectra of thin films of solid OCS were obtained in the 110300 nm wavelength region. The absorption intensities and excitation energies of the Delta<--Sigma and Pi<--1Sigma transitions were changed in the solid, and higher energy Rydberg absorption was reduced and diffuse. Three abso ... [J. Chem. Phys. 63, 5126 (2008)] published Wed Sep 3, 2008.

Pressure and temperature dependences of the Raman-active phonons in dichlorobis(pyridine)zinc(II) crystal

P. T. T. Wong
The effects of pressure and temperature upon the eight Raman-active phonons of the [ZnPyCl] crystal were investigated. Two techniques were used to measure the presssure dependence of the phonon frequencies, which allowed us to determine the isothermal compressibility and the mode Gruneisen parameter ... [J. Chem. Phys. 63, 5108 (2008)] published Wed Sep 3, 2008.

Crystal Coulomb energies. VII. The electrostatic binding energy defect in Tetrathiofulvalinium 7,7,8,8,-tetracyanoquinodimethanide

Robert Melville Metzger and Aaron N. Bloch
The Madelung energy E of TTF TCNQ was computed by Ewald's method using the 300 and 100 degrees K crystal structures and several charge models based on CNDO/2, PPP, and INDO atom charge densities, and as a function of charge transfer. In all cases E compares unfavorably, by several electron volts, w ... [J. Chem. Phys. 63, 5098 (2008)] published Wed Sep 3, 2008.

Crystal Coulomb energies. VI. Madelung energies of simple TCNQ salts. What is the electron affinity of TCNQ (7,7,8,8-tetracyanoquinodimethan) ?

Robert Melville Metzger
The Madelung energy E (classical interionic crystal Coulomb energy in the fractional point-charge approximation) has been calculated for NaTCNQ, RbTCNQ(I), RbTCNQ(II), and for NHTCNQ. The values obtained are E=5.29, 4.71, 4.64, and 4.82 eV/molecule, respectively. When these values are coupled with a ... [J. Chem. Phys. 63, 5090 (2008)] published Wed Sep 3, 2008.

Thermal expansion near a critical solution point

Sandra C. Greer and R. Hocken
We report precise measurements of the density as a function of temperature in the one-phase region near the consolute point in nitroethane + 3-methylpentane. We find evidence of the critical anomaly in the thermal expansion, but are not able to determine a unique value for the critical exponent alph ... [J. Chem. Phys. 63, 5067 (2008)] published Wed Sep 3, 2008.

Model potential for solid xenon

T. N. Agarwal and R. K. Gupta
Phonon dispersion curves in the three principal symmetry directions have been computed using a central force rigid atom model. Our theoretical results using modified (exp. 6) Buckingham potential are found to compare well with the recent neutron scattering data. ... [J. Chem. Phys. 63, 5051 (2008)] published Wed Sep 3, 2008.

Direct observation of a soft phonon associated with a structural phase transition in a molecular crystal

David M. Hanson
... [J. Chem. Phys. 63, 5046 (2008)] published Wed Sep 3, 2008.

Pressure dependence of the molecular rotational correlation times of benzene and pyridine

Roger A. Assink
... [J. Chem. Phys. 63, 5045 (2008)] published Wed Sep 3, 2008.

Comments on high frequency molecular reorientation in liquids

Daniel Kivelson
The analysis of high frequency molecular reorientation in liquids is complicated by the presence of intermolecular effects. The interpretation of the data in terms of angular velocity correlation functions and dynamic molecular models is often subject to uncertainties due to slight differences in th ... [J. Chem. Phys. 63, 5034 (2008)] published Wed Sep 3, 2008.

Tunneling frequencies of the ammonium ion in a tetrahedral crystalline field

David Smith
The tunneling frequencies of the ammonium ion in a tetrahedral crystalline field have been computed as a function of the barrier to rotation and the librational frequency. For NHI, the tunneling frequency determined by the analysis of the proton magnetic resonance line shapes is in good agreement wi ... [J. Chem. Phys. 63, 5003 (2008)] published Wed Sep 3, 2008.

Raman study of the high pressure phase transitions and the volume dependent lattice anharmonicity of NH[sub 4]Br

Y. Ebisuzaki
Raman spectra of NHBr are reported for temperatures between 195 and 407 K and pressures between 1 bar and 42 kbar. This domain includes the stability fields of the disordered NHBr II, the parallel ordered NHBr IV, and the high pressure phase of NHBr V and the IIV and VIV transitions. A detailed phas ... [J. Chem. Phys. 63, 4947 (2008)] published Wed Sep 3, 2008.

Polarized crystal spectra of CrF[sub 2] from 6000 to 38 OOO cm[sup - 1]

Poh Eng Lim and J. W. Stout
Polarized absorption spectra of single crystal CrF from 6000 to 38 000 cm, at temperatures of 293, 80, 21 and 5.5 degrees K, are reported. In the (010) plane the principal axes of refractive index are near the [100] and (001) crystallographic directions. Spectra are presented with light propagated ... [J. Chem. Phys. 63, 4886 (2008)] published Wed Sep 3, 2008.

Vibrational spectra and torsional barrier of cyclopentadienyl beryllium borohydride, C[sub 5]H[sub 5]BeBH[sub 4]

Douglas A. Coe, Joseph W. Nibler, Thomas H. Cook, Douglas Drew, and George L. Morgan
Infrared and Raman spectra are reported for liquid and solid CHBeCl, CHBeBH, and CHBeBD and vibrational assignments of most of the CH, BeX, and skeletal modes are made. Conclusive evidence for a double hydrogen bridge configuration is found for CHBeBH and, in contrast to Be(BH), this structure is un ... [J. Chem. Phys. 63, 4842 (2008)] published Wed Sep 3, 2008.

Heat capacity, entropy, enthalpy, and Gibbs energy of [sup 242]PuF[sub 4] from 10 to 350 [degree]K

Darrell W. Osborne, Howard E. Flotow, Sherman M. Fried, and John G. Malm
Heat capacity measurements have been made on a 20.9 g sample of PuF from 10 to 350 degrees K. The measurements from 20 to 350 degrees K were made by intermittent electrical heating with corrections based on the observed temperature drifts. Heat capacities determined in this way were compared with ... [J. Chem. Phys. 63, 4613 (2008)] published Wed Sep 3, 2008.

Density and temperature effects on motional dynamics of SF[sub 6] in the supercritical dense fluid region

J. DeZwaan and J. Jonas
The NMR F spinlattice relaxation times and self-diffusion constants have been measured in the dense fluid of SF as a function of pressure and temperature over the density range 0.4<= rho/rho<=2.6 and the temperature range 0.8<=T/T<=1.5. Densities have also been determined under the same experimental ... [J. Chem. Phys. 63, 4606 (2008)] published Wed Sep 3, 2008.

Rotational tunneling in solids

A. Huller and D. M. Kroll
A variational method is developed to treat rotational excitations of molecules and polyatomic ions in crystals. The theory is applicable for all potential strengths and is exact in the limits of weak and strong potentials. Rotational motion with one, two, and three degrees of freedom are treated in ... [J. Chem. Phys. 63, 4495 (2008)] published Wed Sep 3, 2008.

Infrared absorption and reflection studies of organic radical salt: K[sup + ]TCNQ[sup - ]

Zafar Iqbal, C. W. Christoe, and D. K. Dawson
The bulk reflectivity and absorption (using alkali halide matrices and thin film dispersions) of polycrystalline KTCNQ in the wavelength range between 30 and 4000 cm have been examined in detail. The sharp reflectivity peaks have been analyzed using a classical oscillator fitting procedure to give t ... [J. Chem. Phys. 63, 4485 (2008)] published Wed Sep 3, 2008.

The one-dimensional CH[sub 3]-quantumrotator in solid 4-methyl-pyridine studied by inelastic neutron scattering

B. Alefeld, A. Kollmar, and B. A. Dasannacharya
The phenomenon of tunneling through potential barriers, representing motions which are classically forbidden, has been studied for the case of rotational motion of a methyl group in solid 4-methyl-pyridine. A sixfold hindrance potential of 113 meV is inferred from a comparison of the directly observ ... [J. Chem. Phys. 63, 4415 (2008)] published Wed Sep 3, 2008.

X-ray diffraction study of CaBr[sub 2] aqueous solutions

G. Licheri, G. Piccaluga, and G. Pinna
CaBr aqueous solutions were investigated by x-ray diffraction in order to study the structure of hydrated ions. The experimental data were analyzed using a model describing coordinations around the ions only in terms of nearest-neighbor interactions. For the Br ion, the octahedral coordination, alre ... [J. Chem. Phys. 63, 4412 (2008)] published Wed Sep 3, 2008.

Molecular hard cores of normal fluids

Paul R. Bienkowski and Kwang-Chu Chao
Molecular hard cores of normal fluids have been deduced from analysis of isothermal compressiblity data of dense fluids in light of Gibbons's hard core equation of state. The hard cores thus obtained are found to follow the principle of corresponding states in the extended three parameter form. The ... [J. Chem. Phys. 63, 4217 (2008)] published Wed Sep 3, 2008.

Exciton--charge carrier interactions in the electroluminescence of crystalline anthracene

M. Wittmer and I. Zschokke-Granacher
The interactions of triplet excitons with trapped charge carriers are studied in anthracene single crystals. The triplet excitons are generated by the recombination of charge carriers through double injection. The lifetime of the triplet excitons is studied from the decay of the phosphorescence inte ... [J. Chem. Phys. 63, 4187 (2008)] published Wed Sep 3, 2008.

Short-range order in liquid Li--Pb alloys

Henner Ruppersberg and Hans Egger
The neutron diffraction patterns of liquid lithium lead alloys containing 0, 17, 34, 48, 61, 80, and 100 at.% Li were measured. The long-wavelength limit of the partial structure factors a(k) and of the concentrationconcentration correlation function S(k) is calculated. These values agree well with ... [J. Chem. Phys. 63, 4095 (2008)] published Wed Sep 3, 2008.

Species produced by the isolation of Na[sup + ] ions in solid C[sub 6]H[sub 6]

W. W. Duley and J. D. McCullough
Na ions trapped in CH at 55 degrees K are shown to produce the ion CH. An electronic transition of this ion showing extensive vibrational structure has been observed near 5600 A. Na trapped in CH at the same temperature yields a broad absorption feature that may be due to an electronic transition i ... [J. Chem. Phys. 63, 96 (2008)] published Wed Sep 3, 2008.

The high pressure PVT properties of deuterium oxide

Rana A. Fine and Frank J. Millero
The high pressure isothermal compressibilities of deuterium oxide from 5 to 100 degrees C and 0 to 1000 bars applied or gauge pressure were determined from sound speed data. These compressibilities were used to derive an equation of state of the form VP/(V V) = B + AP + AP, where V and V are the s ... [J. Chem. Phys. 63, 89 (2008)] published Wed Sep 3, 2008.

Structural effects on the ultrasonic properties in the normal--supercooled liquid transition region of diphenyl ether and o-terphenyl

Giovanni D'Arrigo
Ultrasonic absorption and velocity were measured in diphenyl ether and o-terphenyl over a temperature range extending from the liquid to the supercooled region. Experimental results indicate a different degree of association in the two liquids with different volume viscosity mechanisms. While a coex ... [J. Chem. Phys. 63, 61 (2008)] published Wed Sep 3, 2008.

Resonance Raman spectra of Cu-1:3:5:7-tetramethyl porphin and Cu-1:2:3:4:5:6:7:8-octamethyl porphin

S. Sunder, R. Mendelsohn, and H. J. Bernstein
Resonance Raman spectra of Cu-1:3:5:7-tetramethyl porphin and Cu-1:2:3:4:5:6:7:8-octamethyl porphin have been obtained both in dilute CS solution and as solids dispersed in KBr matrices using the Ar and tunable Rhodamine 6G dye lasers. The solution data for Cu-octamethyl porphin show that its rigoro ... [J. Chem. Phys. 63, 573 (2008)] published Wed Sep 3, 2008.

Pad[e-acute] approximant for the internal energy of a system of charged particles

G. Stell and K. C. Wu
A Pade approximant is used to extrapolate to high charge strength the series expansion in charge strength of the internal and free energies of a system of charged spheres. The numerical results for the internal-energy approximant are in excellent agreement with the Monte Carlo results of Larsen, esp ... [J. Chem. Phys. 63, 491 (2008)] published Wed Sep 3, 2008.

The refractive index and Lorenz--Lorentz function of fluid methane

James D. Olson
The refractive index of gaseous and liquid methane was measured between 95 and 300 K and to pressures of 225 bar (1 bar = 10 Pa). The measurements were performed at the Hg vapor green line, lambda=546.2 nm, with a FabryPerot interferometer referred to vacuum. The refractive index data were combined ... [J. Chem. Phys. 63, 474 (2008)] published Wed Sep 3, 2008.

Optical study of LaAlO[sub 3]:Eu at temperatures approaching the rhombohedric --> cubic transition

M. Faucher and P. Caro
The LaAlO:Eu fluorescence spectrum was investigated at 77, 300, and 500 degrees K, that is, approaching the rhombohedric-->cubic transition. A progressive modification of spectra is noted, owing to a shift in point symmetry at the europium site (D --> O). Assignment of irreducible representations o ... [J. Chem. Phys. 63, 446 (2008)] published Wed Sep 3, 2008.

Raman studies of rotational and vibrational relaxation in liquid fluoroform

Jack DeZwaan, Doren W. Hess, and Charles S. Johnson, Jr.
The rotational correlation functions and correlation times have been determined for liquid fluoroform from 135 to 296 degrees K by using depolarized Raman light scattering. Both the nu(A) hydrogen stretching mode and the nu(A) deformation mode were analyzed and found to give comparable results for ... [J. Chem. Phys. 63, 422 (2008)] published Wed Sep 3, 2008.

Electron spin echo envelope modulation of trapped radicals in disordered glassy systems: Application to the molecular structure around excess electrons in gamma-irradiated 2-methyltetrahydrofuran glass

Larry Kevan, Michael K. Bowman, P. A. Narayana, Robert K. Boeckman, V. F. Yudanov et al.
Three specifically deuterated 2-methyltetrahydrofurans (MTHF) have been synthesized to delineate the proton (deuteron) arrangement and hence the molecular arrangement around a trapped excess electron in gamma-irradiated glassy MTHF at 77 K. The electrondeuteron anisotropic hyperfine interaction was ... [J. Chem. Phys. 63, 409 (2008)] published Wed Sep 3, 2008.

Raman intensities of lattice modes and the oriented gas model

E. Burgos, H. Bonadeo, and E. D'Allesio
The applicability of the oriented gas model to the calculation of Raman intensities of molecular crystals is investigated. The basic implications of the model and its consequences are discussed. The polarized spectra of only 3 out of 11 crystals considered are compatible with the model. For these, q ... [J. Chem. Phys. 63, 38 (2008)] published Wed Sep 3, 2008.

Self-diffusion of oxygen in polycrystalline MgAl[sub 2]O[sub 4]

Y. Oishi and Ken Ando
Self-diffusion coefficients of oxygen in polycrystalline MgAlO were determined over the temperature range 13101694 degrees C by a gassolid isotopic exchange technique using O as a tracer and the results were compared with those of single crystal MgAlO. The apparent diffusion coefficients for the po ... [J. Chem. Phys. 63, 376 (2008)] published Wed Sep 3, 2008.

Matrix elements of the tight-binding method for lattices with D[sup 14][sub 4h] symmetry

C. Jouanin, C. Gout, and J. P. Albert
We have evaluated the matrix components of the Hamiltonian in the LCAO approximation for crystals with D symmetry. ... [J. Chem. Phys. 63, 326 (2008)] published Wed Sep 3, 2008.

Order fluctuation dynamics of nematic liquid crystal in a binary system: MBBA/biphenyl

Steven A. Shaya and Hyuk Yu
The twist mode of a nematic liquid crystal, composed of a nematogenic solvent (MBBA) and a nonnematogenic solute (biphenyl), is investigated by the spectral composition of quasielastically scattered light from uniformly oriented samples in the forward depolarized configuration. The twist diffusivity ... [J. Chem. Phys. 63, 221 (2008)] published Wed Sep 3, 2008.

Rough hard sphere treatment of mutual diffusion in binary liquid mixtures

Sidney J. Bertucci and W. H. Flygare
Mutual diffusion in binary liquid systems is treated theoretically in terms of the hard sphere model of the liquid state. The necessity of amending the basic hard sphere (Enskog) theory of transport to allow for the transfer of angular momentum between colliding molecules is emphasized. For nearly i ... [J. Chem. Phys. 63, 1 (2008)] published Wed Sep 3, 2008.

Brillouin scattering of light in a cholesteric liquid crystal

C. H. Wang and Y. Y. Huang
Brillouin scattering was used to study the hypersonic properties of cholesteryl palmitate in the liquid crystalliquid phase transition region. Contrary to the results of similar measurements by Durand and Rao, no anomalous change in either the velocity or the attenuation of the hypersonic waves was ... [J. Chem. Phys. 62, 3834 (2008)] published Wed Sep 3, 2008.

Zone--boundary crystal instability and phase transition in chloranil

Hikaru Terauchi, Tooru Sakai, and Hideaki Chihara
... [J. Chem. Phys. 62, 3832 (2008)] published Wed Sep 3, 2008.

On the H--H separation of the water molecules in hydrated mercurous nitrate

Z. M. ElSaffar and E. M. Peterson
... [J. Chem. Phys. 62, 3825 (2008)] published Wed Sep 3, 2008.

Low frequency light scattering from liquid and supercooled ethyl benzoate

P. Bezot, G. M. Searby, and P. Sixou
The low frequency depolarized and polarized light scattering spectra of ethyl benzoate have been studied over a temperature range of 150 degrees . At high temperatures, the hydrodynamic theories of KeyesKivelson and AndersenPecora are adequate to describe the fine structure of the depolarized spect ... [J. Chem. Phys. 62, 3813 (2008)] published Wed Sep 3, 2008.

A neutron diffraction study of the diaquohydronium ion in yttrium oxalate trihydrate

G. D. Brunton and C. K. Johnson
Five structures of yttrium oxalate trihydrate and its deuterated isomorphs have been determined from least-squares refinement of neutron diffraction data. Three structures with different HD isotopic ratios were determined from 25 degrees C data and two structures with the same isotopic ratios were ... [J. Chem. Phys. 62, 3797 (2008)] published Wed Sep 3, 2008.

Shell model investigation of the Raman scattering in the ordered and disordered phases of NH[sub 4]Br

T. Geisel and J. Keller
We describe a formalism for the Raman scattering from orientationally disordered solids, in particular for the ammonium halides. The electronic polarizability is treated in a shell model. Applying the theory to the ordered phase of NHBr we analyze the extreme scattering anisotropy of the 56 cm band ... [J. Chem. Phys. 62, 3777 (2008)] published Wed Sep 3, 2008.

Light scattering from a binary liquid mixture above its critical consolute point

D. Thiel, B. Chu, A. Stein, and G. Allen
Light scattering measurements were performed on the binary liquid mixture carbon tetrachlorideperfluoromethylcyclohexane at its critical concentration and immediately above its critical consolute temperature. Measurements of time averaged intensities as a function of scattering angle and temperature ... [J. Chem. Phys. 62, 3689 (2008)] published Wed Sep 3, 2008.

Energy transfer mechanisms in Tb(OH)[sub 3] from line shapes of band-to-band exciton fluorescence

R. L. Cone and R. S. Meltzer
Mechanisms of energy transfer between Tb ions in Tb(OH) have been isolated for several states of the Tb ion by means of line shape measurements of the band-to-band fluorescence from the two lowest exciton bands of the D manifold to one exciton band in the F (ground) and F (first excited) manifolds. ... [J. Chem. Phys. 62, 3573 (2008)] published Wed Sep 3, 2008.

Nonlinear polarizability of alpha-iodic acid

G. R. Crane
The nonlinear optical coefficient d of HIO has been remeasured by the wedge technique. The new value d = 13.11 d substantially agrees with values previously determined via phase matched experiments. A probable reason for failure of a simple bond polarizability scheme to predict this coefficient is ... [J. Chem. Phys. 62, 3571 (2008)] published Wed Sep 3, 2008.

Reanalysis of the density of liquid water in the range 0--150 [degree]C and 0--1 kbar

G. S. Kell and E. Whalley
The change of density of liquid water under pressure has been calculated from the speed of sound u by fitting u as a polynomial in temperature and pressure, integrating with respect to pressure, and allowing for the difference between isothermal and adiabatic compressions. By comparing calculations ... [J. Chem. Phys. 62, 3496 (2008)] published Wed Sep 3, 2008.

Breakdown of selection rules in the Raman spectra of KDP

M. K. Srivastava and C. H. Wang
Raman spectra of A and B modes of KHPO single crystal are studied experimentally by varying the orientation of the crystal axes relative to the incident and scattered light directions. It has been found that the scattering intensities depend on the k vector of the scattering phonons, thus invalidati ... [J. Chem. Phys. 62, 3439 (2008)] published Wed Sep 3, 2008.

Shift of the emission band upon excitation at the long wavelength absorption edge. II. Importance of the solute--solvent interaction and the solvent reorientation relaxation process

Ken-ichi Itoh and Tohru Azumi
Fluorescence and phosphorescence of quinine and its related compounds such as 6-methoxyquinoline are found to exhibit a red shift when excitation is achieved at the long wavelength edge of the first absorption band, and this anomalous shift is investigated in detail. The anomalous shift is observed ... [J. Chem. Phys. 62, 3431 (2008)] published Wed Sep 3, 2008.

Normal coordinate analysis of the optically active vibrations (k=0) of crystalline magnesium orthosilicate Mg[sub 2]SiO[sub 4] (forsterite)

V. Devarajan and E. Funck
A normal coordinate analysis for the vibrations of the olivine type crystal MgSiO (forsterite) in the limit k=0 has been carried out to investigate the group behavior of the SiO ion and also to identify the ''external'' modes. The crystal FG matrix method of Shimanouchi et al. is used with a potenti ... [J. Chem. Phys. 62, 3406 (2008)] published Wed Sep 3, 2008.

On the Angell--Rao transport equation for glass-forming systems

H. Van Damme and J. J. Fripiat
... [J. Chem. Phys. 62, 3365 (2008)] published Wed Sep 3, 2008.

Polymorphism in solid CCl[sub 4]

Y. Koga and J. A. Morrison
... [J. Chem. Phys. 62, 3359 (2008)] published Wed Sep 3, 2008.

Valence force potential calculations of the lattice dynamics of diamond-type crystals

M. I. Bell
Recent calculations of the lattice dynamics of diamond, silicon, germanium, and gray tin using a valence for potential are shown to share a serious defect with simpler calculations employing only first- and second-neighbor interactions: The zone-boundary phonon frequencies at the points X and L cann ... [J. Chem. Phys. 62, 3357 (2008)] published Wed Sep 3, 2008.

The kinetics of phase separation in a liquid binary mixture

Chung Yuan Mou and Ronald Lovett
A dynamical theory for the spontaneous formation and growth of spherical drops in a metastable liquid phase is constructed out of hydrodynamics, nonequilibrium thermodynamics, and thermodynamic fluctuation theory and used to predict the nucleation kinetics for phase separation in a liquid binary mix ... [J. Chem. Phys. 62, 3298 (2008)] published Wed Sep 3, 2008.

The local electric field. I. The effect on isotropic and anisotropic Rayleigh scattering

A. K. Burnham, G. R. Alms, and W. H. Flygare
Isotropic and anisotropic Rayleigh light scattering intensities are reported for seven liquids. Anisotropic intensities as a function of refractive index for four molecules are also reported. We have used spectral analysis to separate the single molecule scattering from the complicating effects of c ... [J. Chem. Phys. 62, 3289 (2008)] published Wed Sep 3, 2008.

Generalized stochastic model for molecular rotational motion in dense media

Katja Lindenberg and Robert I. Cukier
We introduce a general stochastic model that encompasses all other commonly used stochastic models for the orientational motion of molecules in dense media. In this model the rotational motion is envisaged to proceed by an alternating sequence of collision and between collision events. These events ... [J. Chem. Phys. 62, 3271 (2008)] published Wed Sep 3, 2008.

The phase transitions in cesium azide: Temperature and pressure dependent Raman studies

Zafar Iqbal and C. W. Christoe
The high temperature and the high pressure induced phase transitions in polycrystalline cesium azide (CsN) have been studied by Raman spectroscopy. The remarkable broadening of the E rotatory mode with increasing temperature and the observation of quasielastic low frequency scattering in the high te ... [J. Chem. Phys. 62, 3246 (2008)] published Wed Sep 3, 2008.

Broad band absorption studies of substituted methane and mono-substituted benzene compounds

P. Hindle, S. Walker, and J. Warren
The broad band absorption of polar liquids of the substituted methane and mono-substituted benzene type have been examined in the far infrared region. Their integrated absorption intensity (A) has been determined, and the plot of this against the square of the dipole moment ([mu]) divided by the ave ... [J. Chem. Phys. 62, 3230 (2008)] published Wed Sep 3, 2008.

A unified approach to the interpretation of displacive and order--disorder systems. I. Thermodynamical aspect

S. Aubry
Some properties of a linear chain of harmonically coupled double wells are studied by the technique of the transfer operator. Exact values for the chain specific heat, the displacement probability density, and the first six even moments of the dynamical displacement correlation function are obtained ... [J. Chem. Phys. 62, 3217 (2008)] published Wed Sep 3, 2008.

Two dimensional diffusion theory: Cylindrical diffusion model applied to fluorescence quenching

Charles S. Owen
A value for the diffusion constant of fluorescent quenchers can be inferred by fitting measured and theoretical fluorescence decay curves. In this paper, a formalism is presented describing diffusion-dependent fluorescence quenching in systems which are effectively two dimensional in nature. This mo ... [J. Chem. Phys. 62, 3204 (2008)] published Wed Sep 3, 2008.

Measurement of Rayleigh ratio for several pure liquids using a laser and monitored photon counting

E. R. Pike, W. R. M. Pomeroy, and J. M. Vaughan
The Rayleigh ratios of several liquids have been measured using a HeNe laser and established techniques of high-speed, monitored photon counting with dead-time corrections and low dark rate. A simple well-defined geometry at 90 degrees scattering angle was used and the following values of R ( x 10 ... [J. Chem. Phys. 62, 3188 (2008)] published Wed Sep 3, 2008.

Concentration dependent solute redistribution at the ice/water phase boundary. II. Experimental investigation

Gerardo Wolfgang Gross, Chen-ho Wu, Lynn Bryant, and Chester McKee
Solute distribution curves from several hundred ice columns doped with small amounts of HCl, HF, NHOH, and NHF were investigated with the log linear approximate solution to the one-dimensional diffusion equation, discussed in an earlier paper. This led to the discovery of spontaneous convective effe ... [J. Chem. Phys. 62, 3085 (2008)] published Wed Sep 3, 2008.

Concentration dependent solute redistribution at the ice/water phase boundary. I. Analysis

Gerardo Wolfgang Gross, Chester McKee, and Chen-ho Wu
The purpose of this work was to find a method suitable for analyzing experimental data of solute redistribution at the ice/water phase boundary at (quasi) equilibrium, when solute transport is controlled by (one-dimensional) diffusion and the distribution coefficient is concentration dependent. A ca ... [J. Chem. Phys. 62, 3080 (2008)] published Wed Sep 3, 2008.

Pitch--concentration relationships in multicomponent liquid crystal mixtures

C. S. Bak and M. M. Labes
The variation of helical pitch in multicomponent liquid crystal mixtures is derived using the concept of the long-range distortions induced by chiral molecules in a nematic matrix. The pitch in a mixture is a quadratic function of the number densities of component molecules of given molecular twisti ... [J. Chem. Phys. 62, 3066 (2008)] published Wed Sep 3, 2008.

Laser-induced evaporation of solid surfaces

P. S. P. Wei, D. J. Nelson, and R. B. Hall
Atomic and ionic species evaporated by a CO laser pulse at power density up to 10 W/cm from surfaces have been studied by time-resolved spectroscopy. The time-of-flight results for three emitting species from surfaces at different temperatures are consistent with a thermal model for evaporation. ... [J. Chem. Phys. 62, 3050 (2008)] published Wed Sep 3, 2008.

Calculation of structural properties and vibrational frequencies of alpha- and gamma-N[sub 2] crystals

A. Zunger and E. Huler
The effects of the zero-point energy, residual forces and torques on the molecules, and molar density, on the calculated lattice frequencies and structural properties of solid alpha- and gamma-N, are investigated. An intramolecular potential and a parametrized 12-6 atomatom intermolecular potential ... [J. Chem. Phys. 62, 3010 (2008)] published Wed Sep 3, 2008.

Electronic structure of luminescence center of ZnS:Ag phosphors

Yasuo Uehara
The fluorescence, excitation, and reflection spectra of ZnS:Ag phosphors at room temperature and at 77 degrees K were measured in detail. A number of excitation bands characteristic of Ag center were found in the spectral region from about 3400 to 5000 A. The ligand-field analysis of the excitation ... [J. Chem. Phys. 62, 2982 (2008)] published Wed Sep 3, 2008.

Coefficient of thermal expansion of binary liquid mixtures near the critical point

H. Klein and D. Woermann
... [J. Chem. Phys. 62, 2913 (2008)] published Wed Sep 3, 2008.

Fourier transform NMR in liquids at high pressure. III. Spin--lattice relaxation in toluene-d[sub 8]

D. J. Wilbur and J. Jonas
The spinlattice relaxation time (T) of both ring and methyl deuterons have been measured in toluene-d by the Fourier transform inversion recovery method. Measurements were made over the temperature range 35 to 200 degrees C, and over the pressure range 1 bar to 4 kbar. Viscosities and densities wer ... [J. Chem. Phys. 62, 2800 (2008)] published Wed Sep 3, 2008.

Reflection spectrum of the first singlet transition of crystalline anthracene at low temperatures

J.-M. Turlet and M. R. Philpott
The b-polarized reflection spectra off the (001) face of anthracene crystals grown from the melt, solution, and by vapor sublimation display fine structure in the region 25 000 to 25 500 cm at temperatures below 70 degrees K. Earlier observations of fine structure by Brodin et al. with sublimation c ... [J. Chem. Phys. 62, 2777 (2008)] published Wed Sep 3, 2008.

Solid SiH[sub 4]: Structure and orientational order

W. M. Sears and J. A. Morrison
A powder diffraction study of the two solid phases of SiH indicates the structures to be body-centered tetragonal, which suggests that orientational ordering of the molecules is extensive in both phases. The lattice spacings at T = 77 degrees K of Phase I [63.45 degrees K

Observation and analysis of the optical absorption and fluorescence spectra of green-colored Np:CaF[sub 2]

A. Natarajan, S. D. Wang, and J. O. Artman
The optical absorption spectra seen at room and cryogenic temperatures in green-colored Np:CaF crystals have been attributed to Np substitution at Ca [000] sites with three distinct modes of charge compensation and correspondingly lowered local symmetries. These are: A, C symmetry associated with th ... [J. Chem. Phys. 62, 2707 (2008)] published Wed Sep 3, 2008.

Evidence for ionic vacancies in amorphous beryllium fluoride

D. E. O'Reilly and E. M. Peterson
... [J. Chem. Phys. 62, 2512 (2008)] published Wed Sep 3, 2008.

An application of Gordon's M- and J-diffusion models to the calculation of the correlation functions of infrared perpendicular transitions in linear molecules

C. Dreyfus and Nguyen Tan Tai
The M and Jdiffusion models, which are proposed by Gordon to describe the reorientation of molecules, and which were applied to parallel vibrations only, are extended to the particular case of the perpendicular vibration of a linear molecule. In the case of the Mdiffusion model, the method presented ... [J. Chem. Phys. 62, 2492 (2008)] published Wed Sep 3, 2008.

Optical spectra of orientationally disordered crystal. V. Raman spectrum of ice Ih in the range 4000--350 cm[sup - 1]

P. T. T. Wong and E. Whalley
The Raman spectrum of polycrystalline ice Ih has been investigated using laser excitation in the frequency range 4000350 cm. The relative intensities have been discussed in a semiquantitative way that takes explicit account of the intermolecular coupling of the molecular vibrations in the crystal. T ... [J. Chem. Phys. 62, 2418 (2008)] published Wed Sep 3, 2008.

Model calculation of vibronic sidebands in Cs[sub 2]UBr[sub 6]

Steven L. Chodos and R. A. Satten
A simple seven parameter lattice dynamics model for CsUBr, employing a UreyBradley valence force field for the short range interactions and standard long range Coulomb terms, was used to calculate the shape of vibronic side bands accompanying a Gamma --> Gamma and a Gamma --> Gamma electronic transi ... [J. Chem. Phys. 62, 2411 (2008)] published Wed Sep 3, 2008.

Frictional properties of dilute polymer solutions. II. The effect of preaveraging

J. M. Deutch and B. U. Felderhof
Our development of the DebyeBueche theory for the frictional properties of dilute polymer solutions is continued. A simplified version of the mean field theory is introduced that involves a preangular average (PAA) of the hydrodynamic interaction. A comparison is made between the exact mean field th ... [J. Chem. Phys. 62, 2398 (2008)] published Wed Sep 3, 2008.

Frictional properties of dilute polymer solutions. I. Rotational friction coefficient

B. U. Felderhof and J. M. Deutch
The theory of Debye and Bueche for the frictional properties of dilute polymer solutions is placed on a microscopic basis. It is shown that the microscopic foundations for the theories of DebyeBueche and KirkwoodRiseman are identical, but that the theories differ in their statistical analysis. The D ... [J. Chem. Phys. 62, 2391 (2008)] published Wed Sep 3, 2008.

The vapor pressure of high-purity solid and liquid curium

J. W. Ward, R. W. Ohse, and R. Reul
The vapor pressure of triplydistilled curium244 metal has been measured in the temperature range 13002000 K, using Knudsen effusion targetcollection techniques. Precise geometrical conditions were chosen to insure that the intercepted molecular beam came entirely from the curium sample surface withi ... [J. Chem. Phys. 62, 2366 (2008)] published Wed Sep 3, 2008.

M[o-umlaut]ssbauer effect and x-ray studies of the phase transition in iron hexammine salts

L. Asch, G. K. Shenoy, J. M. Friedt, J. P. Adloff, and R. Kleinberger
The Mossbauer effect of Fe has been studied between 1.6 and 300 K in iron hexammine salts Fe(NH)X, where X = Cl, Br, I, ClO, BF. A phase transition has been inferred from the sudden splitting of the single line (observed at room temperature) into a quadrupole doublet below a critical temperature, T. ... [J. Chem. Phys. 62, 2335 (2008)] published Wed Sep 3, 2008.

Cross-correlation functions for angular momentum and orientation

Anthony G. St. Pierre and William A. Steele
A general expression is derived that relates the generalized second moment of a rotational spectral band to an angular momentumorientation timecorrelation function for the ensemble of molecules. It is demonstrated that previous equations relating these spectral transforms to angular momentum correla ... [J. Chem. Phys. 62, 2286 (2008)] published Wed Sep 3, 2008.

Study of the structure of molecular complexes. XII. Structure of liquid water obtained by Monte Carlo simulation with the Hartree--Fock potential corrected by inclusion of dispersion forces

G. C. Lie and E. Clementi
The twobody HartreeFock potential for waterwater interaction has been partially corrected by addition of the waterwater dispersion interaction recently computed by the Quantum Chemistry Group at the University of Warsaw (Professor W. Kolos) using a perturbation technique. The new potential has been ... [J. Chem. Phys. 62, 2195 (2008)] published Wed Sep 3, 2008.

Resonance vibrational energy transfer in liquids in the repulsive potential region

Tadashi Tokuhiro and Walter G. Rothschild
It was found that the resonance vibrational energy transfer caused by the shortrange repulsive part of the intermolecular (perturbing) potential may play an important role as mechanism to produce broadening of vibrational band contours of molecules in the liquid state. The value of the full bandwidt ... [J. Chem. Phys. 62, 2150 (2008)] published Wed Sep 3, 2008.

Phase transition in metal hexammine complexes. II. The EPR spectra of Ni(NO[sub 3])[sub 2]6NH[sub 3] and Ni[sup + + ] doped Zn(NO[sub 3])[sub 2]6NH[sub 3] and Cd(NO[sub 3])[sub 2]6NH[sub 3]

J. A. Ochi, W. Sano, S. Isotani, and C. E. Hennies
The cooperative effect of the ammonias in X(NO)6NH (X = Ni,Zn,Cd) was investigated by EPR. In Ni(NO)6NH, the linewidth of the single EPR absorption line undergoes a sudden broadening at T = 243 K. This effect is probably a result of a cooperative freezing of the degrees of freedom of rotation of the ... [J. Chem. Phys. 62, 2115 (2008)] published Wed Sep 3, 2008.

Calculation of the lattice modes of the isotopic CO[sub 2] molecules and their reduced partition function ratios

Myung W. Lee
The lattice dynamics of a unit cell with four CO molecules have been calculated from the Raman, infrared, and inelastic neutron scattering spectra. The vibrational frequencies of the isotopic CO, CO, CO, and COO are calculated in a pseudoharmonic oscillator approximation. From these vibrational freq ... [J. Chem. Phys. 62, 2094 (2008)] published Wed Sep 3, 2008.

Octaphenylcyclotetrasiloxane (OPCTS): A new high temperature plastic crystal

P. H. Keyes and W. B. Daniels
... [J. Chem. Phys. 62, 2000 (2008)] published Wed Sep 3, 2008.

Analysis of the pitch in binary cholesteric liquid crystal mixtures

H. Hanson, A. J. Dekker, and F. van der Woude
The pitch p in the cholesteric liquid crystal phase of mixtures of cholesteryl chloride and pazoxyanisole has been measured as a function of the composition c. The function p (c) deviates considerably from linearity and shows an inversion of the helical twist sense. The results, as well as those of ... [J. Chem. Phys. 62, 1941 (2008)] published Wed Sep 3, 2008.

Optical study of defect clustering in NaCl:Sm[sup 2 + ]

Michael N. Sundberg, Howard V. Lauer, and Francis K. Fong
In this paper, we report a detailed spectroscopic investigation of the NaCl:Sm system. In sharp contrast to the homologous KCl:Sm and KBr:Sm systems, whose narrowline fluorescence spectra mainly arise from Smcationvacancy pairs, the NaCl:Sm system gives rise to spectroscopic properties that are domi ... [J. Chem. Phys. 62, 1853 (2008)] published Wed Sep 3, 2008.

Spinodal decomposition in a binary liquid mixture near the critical point

Arthur J. Schwartz, John S. Huang, and Walter I. Goldburg
Light scattering was used to study the nonlinear behavior of spinodal decomposition in a binary mixture of 26 lutidinewater near its lower critical point. We have photometrically analyzed the time evolution of the differential scattering cross section following a quench into the thermodynamically un ... [J. Chem. Phys. 62, 1847 (2008)] published Wed Sep 3, 2008.

Infrared and Raman spectra of BrF[sub 5] and ClF[sub 3] in the condensed phase. Evidence of an associated state in liquid ClF[sub 3]

R. Rousson and M. Drifford
Raman laser spectra of BrF and ClF have been investigated between 13 and 293 K. Infrared spectra were recorded and analyzed at liquid nitrogen temperature. Vibrational spectra of solid BrF agree with the crystallographic data and display the splitting of all transitions into two components, except ... [J. Chem. Phys. 62, 1806 (2008)] published Wed Sep 3, 2008.

Self-diffusion in a binary critical fluid

T. Keyes
The selfdiffusion coefficient of a large tagged particle in a binary critical fluid ''bath'' is calculated. The validity of the StokesEinstein law in the critical system, and the possibility of determining the critical behavior of eta, the shear viscosity, from measurements of D via the StokesEinste ... [J. Chem. Phys. 62, 1691 (2008)] published Wed Sep 3, 2008.

Central-force model for liquid water

Howard L. Lemberg and Frank H. Stillinger
We propose a new class of Hamiltonian models of liquid water based on resolution of the monomeric unit into three effective point charges. Interacting through central forces only, the three charges automatically assume the molecular structure. Two important effects are built into this model which ha ... [J. Chem. Phys. 62, 1677 (2008)] published Wed Sep 3, 2008.

Conformational contribution to the entropy of melting. I. Linear chain hydrocarbons

A. Turturro and U. Bianchi
An experimental method is proposed and used to measure the thermal pressure coefficient gamma as a function of volume at the melting temperature of crystalline substances. This method was applied to linear hydrocarbons with 11, 13, 15, 17, and 19 carbon atoms; values of the entropy increase due to v ... [J. Chem. Phys. 62, 1668 (2008)] published Wed Sep 3, 2008.

Comment on ''Study of the structure of molecular complexes. IV. The Hartree--Fock potential for the water dimer and its application to the liquid state''

J. G. Lane
... [J. Chem. Phys. 62, 1605 (2008)] published Wed Sep 3, 2008.

Orientational order in impure liquid crystals

James R. McColl
... [J. Chem. Phys. 62, 1593 (2008)] published Wed Sep 3, 2008.

Intercalation and lattice expansion in titanium disulfide

M. Stanley Whittingham and Arthur H. Thompson
The temperature coefficient of expansion has been measured for the a and c axes of titanium disulfide, and of its intercalates with a metal, lithium, and an organic base, scollidine. The anisotropy in the expansion coefficients is related to the bonding in the structure. ... [J. Chem. Phys. 62, 1588 (2008)] published Wed Sep 3, 2008.

Structure of amorphous selenium studied by neutron diffraction

F. Yssing Hansen, T. Steen Knudsen, and K. Carneiro
Neutron diffraction measurements on amorphous selenium have been performed at 293 and 80 K. Careful analyses of the instrumental corrections were made to avoid systematic errors in the measured structure factor S (kappa) in the wave vector region 0 ? kappa ? 12 A. As a result of the data treatment, ... [J. Chem. Phys. 62, 1556 (2008)] published Wed Sep 3, 2008.

Intramolecular forces in the water molecule in lithium sulfate monohydrate

H. Preston Hayward and Jerome Schiffer
A study of the lowtemperature infrared spectra of varyingly deuterated mulls of lithium sulfate monohydrate has afforded information on the origin of bands due to the vibrations of the water molecule in the solid. Assignments are made for the intermolecularly uncoupled modes which produce these band ... [J. Chem. Phys. 62, 1473 (2008)] published Wed Sep 3, 2008.

Dynamics of molecular reorientational motion and vibrational relaxation in liquids. Chloroform

Walter G. Rothschild, G. J. Rosasco, and R. C. Livingston
Vibrational and rotational (dipole and secondorder tensor) correlation functions were obtained by Fourier inversion of infrared and Raman vibrational band contours of the three || and one [perpendicular] fundamental of liquid CHCl, CDCl, and isotopically pure CHCl. All correlation functions are none ... [J. Chem. Phys. 62, 1253 (2008)] published Wed Sep 3, 2008.

Absolute infrared intensities and band shapes in pure solid CO and CO in some solid matrices

George J. Jiang, Willis B. Person, and Kenneth G. Brown
The infrared absorption spectra of carbon monoxide in argon matrices have been studied over a wide range of CO concentrations. The absolute infrared intensities of pure crystalline CO and of CO in argon matrices have been measured. The technique of using the second moment to determine the baseline o ... [J. Chem. Phys. 62, 1201 (2008)] published Wed Sep 3, 2008.

Raman spectra of aluminum fluoride containing melts and the ionic equilibrium in molten cryolite type mixtures

B. Gilbert, G. Mamantov, and G. M. Begun
The structure of molten aluminum fluoridealkali fluoride mixtures has been investigated by Raman spectroscopy at 700900 degrees C using a captive liquid windowless cell. Changes in spectra with temperature and melt composition reflect an equilibrium between the species AlF and AlF. Complete spectru ... [J. Chem. Phys. 62, 950 (2008)] published Wed Sep 3, 2008.

Neutron scattering from Fermi-resonant vibrational modes in carbon dioxide

C. V. Berney
Calculations have been carried out to account for the relative intensities of the Fermiresonant modes in the observed neutronscattering spectrum of carbon dioxide. Qualitative agreement is achieved if the scattering is assumed to be predominantly incoherent. ... [J. Chem. Phys. 62, 936 (2008)] published Wed Sep 3, 2008.

Molecular reorientation of carbon monoxide dissolved in dense simple fluids

J. P. Marsault, F. Marsault-Herail, and G. Levi
Extensive infrared measurements of the carbon monoxide fundamental vibration band for CONe, COAr, COKr, COXe, CON, and COO systems have been carried out in the dense fluid region. We have investigated both the whole liquid range from the triple to the critical point along the saturation line and the ... [J. Chem. Phys. 62, 893 (2008)] published Wed Sep 3, 2008.

Ultrasound propagation in NH[sub 3]--H[sub 2]O mixtures

D. E. Bowen, M. A. Priesand, and S. R. Feighny
Data on the sound velocity and absorption in liquid mixtures of NH and HO are presented. The sound velocity at 10 MHz was measured as a function of concentration and temperature. The absorption was measured as a function of frequency (between 10 and 85 MHz), concentration, and temperature. The resul ... [J. Chem. Phys. 62, 808 (2008)] published Wed Sep 3, 2008.

Short - range order fluctuations in the isotropic phase of a liquid crystal MBBA

Erdogan Gulari and B. Chu
We have measured the polarized (I) and the depolarized (I) scattered light intensities by fluctuations of the orientational order parameter as a function of two scattering angles over a range of temperatures close to and above the isotropicnematic phase transition of paramethoxybenzylidine paranbuty ... [J. Chem. Phys. 62, 798 (2008)] published Wed Sep 3, 2008.

Density of methoxybenzylidene butylaniline about the isotropic--nematic phase transition

Esin Gulari and B. Chu
We have measured the density and determined the coefficient of expansion of MBBA about its isotropicnematic transition temperature using a Mettler/Paar density meter. Our results show essential agreement with those of Press and Arrott using a buoyancy method. The small difference (<0.3 degrees C) be ... [J. Chem. Phys. 62, 795 (2008)] published Wed Sep 3, 2008.

Molecular dynamics of octane in a gas liquid solution

Roger A. Assink
A gas/liquid solution was formed by applying up to 70 (MPa) of argon to noctane. The molecular dynamics of octane in the solution were measured by NMR relaxation techniques. A relatively insoluble gas, helium, was also applied so that the effect of pressure could be contrasted with the effect of sol ... [J. Chem. Phys. 62, 790 (2008)] published Wed Sep 3, 2008.

Adsorption of [sup 4]He on graphitized carbon in the submonolayer region between 2 and 15[degree]K

A. A. Antoniou
The adsorption of He on graphitized carbon (Spheron 6) was studied at submonolayer coverages between 2 and 15 degrees K. Heat capacities, heats of adsorption (measured calorimetrically), and equilibrium pressures are reported. The data indicate that adsorbed helium remains localized up to at least 1 ... [J. Chem. Phys. 62, 779 (2008)] published Wed Sep 3, 2008.

Elastic continuum theory cutoffs and order in nematics and solids

Dwight W. Berreman
Thermal disorder in liquid crystal molecular orientation and thermal displacement of atoms in monatomic crystals can be described with analogous elastic continuum theories having short wavelength cutoffs. Half the short wavelength cutoff that gives the observed displacement is remarkably close to 1. ... [J. Chem. Phys. 62, 776 (2008)] published Wed Sep 3, 2008.

Pyroelectric Nd(IO[sub 3])[sub 3] [center-dot] H[sub 2]O. Crystal structure of the transition-metal iodates. II

R. Liminga, S. C. Abrahams, and J. L. Bernstein
Neodymium iodate monohydrate, Nd(IO)HO, crystallizes in the monoclinic system with space group P2 and two formulas in the unit cell. The pyroelectric coefficient at room temperature is about 2.2 x 10 cm/ degrees K. The lattice constants at 298 degrees K are a = 10.20120.0013, b = 6.705300.00004, c = ... [J. Chem. Phys. 62, 755 (2008)] published Wed Sep 3, 2008.

Hydroxyl formation accompanying defect center production in proton and deuteron bombarded aluminum oxide

D. M. Gruen, R. B. Wright, R. L. McBeth, and I. Sheft
The defect center produced in AlO by energetic neutron or electron bombardment which gives rise to a 205 nm (6.03 eV) absorption band appears with two to three orders of magnitude higher intensity in proton and deuteron bombarded samples compared to either neutron, electron or heavier ion bombardmen ... [J. Chem. Phys. 62, 1192 (2008)] published Wed Sep 3, 2008.

A self-consistent theory of rotational diffusion

Bruce J. Berne
The effect of long range Coulomb and dipolar forces on the collective tumbling of rigid linear dipoles is considered. It is shown that the Debye relaxation times are modified by the presence of these long range forces in important ways. Explicit expressions for these relaxation times are derived for ... [J. Chem. Phys. 62, 1154 (2008)] published Wed Sep 3, 2008.

On the use of Raman scattering to probe exciton--phonon coupling in molecular crystals

M. G. Sceats and Stuart A. Rice
An approach to the study of excitonphonon coupling in molecular crystals using preresonance Raman scattering is developed and the method is illustrated by numerical calculations relevant to crystalline anthracene. Also reported are experimental results in the region preceding preresonance in anthrac ... [J. Chem. Phys. 62, 1098 (2008)] published Wed Sep 3, 2008.

Carbon tetrafluoride---phase II: Far-infrared spectrum and crystal structure

Y. A. Sataty, A. Ron, and F. H. Herbstein
The farinfrared spectrum of crystalline CF shows a discontinuity at the transition between Phases I and II; the spectrum of the lowtemperature Phase II shows three lattice modes. Published xray diffraction data for Phase II have been reinterpreted in terms of a unit cell with space group C2/c, 4 mol ... [J. Chem. Phys. 62, 1094 (2008)] published Wed Sep 3, 2008.

The synthesis and transport properties of the complex salt (TMPD) (TCNQ)[sub 2]

R. Somoano, V. Hadek, S. P. S. Yen, A. Rembaum, and R. Deck
The syntheses and transport properties of the complex salt (TMPD) (TCNQ) are described. At high temperatures (T>~100 degrees K), the complex is a magnetic semiconductor with transport properties intermediate between those found in the highly conducting and poorly conducting TCNQ salts. The complex u ... [J. Chem. Phys. 62, 1061 (2008)] published Wed Sep 3, 2008.

The viscosity and structure of molten ZnCl[sub 2] and ZnBr[sub 2]

Milenko V. ?u?ic and Slavko V. Mentus
... [J. Chem. Phys. 62, 744 (2008)] published Wed Sep 3, 2008.

Ultrasonic wave attenuation in the critical temperature region of binary liquid mixtures

Elizabeth M. Bains and M. A. Breazeale
By assuming that there is a ''viscositylike'' contribution to the attenuation of ultrasonic waves in binary liquid mixtures which has the frequency dependence of the viscosity contribution, one is able to fit the critical temperature values of both alphalambda and alpha/f to the frequency dependence ... [J. Chem. Phys. 62, 742 (2008)] published Wed Sep 3, 2008.

Calculation of the compressibility coefficients for the alkali and alkaline metals

C. L. Reynolds, Jr. and P. R. Couchman
Compression data have been used to calculate compressibitliy coefficients for the alkali and alkaline metals, and the coefficients a and a have been shown to be correlated with a.(AIP) ... [J. Chem. Phys. 62, 738 (2008)] published Wed Sep 3, 2008.

Absorptive trapping in thin dye layers

Walter C. Babcock and William T. Simpson
Films of organic dyes having thicknesses of ~200 A when illuminated in a manner which would give rise to attenuated total reflection spectra show unexpectedly high absorptions. Generally speaking, the phenomenon is interpreted via Maxwell's macroscopic equations. A surprising feature of the interpre ... [J. Chem. Phys. 62, 700 (2008)] published Wed Sep 3, 2008.

Coupling coefficients for hexagonal close-packed solids

Ramesh Chandra and N. P. Gupta
The expressions of coupling coefficients from 1 to 34 neighbors of an ideal hcp lattice and 1 to 41 neighbors of real hcp lattices have been derived. The splitting of neighbors with changing axial ratio values (c/a) has been studied with a TDC12 computer. Both expressions of coupling coefficients an ... [J. Chem. Phys. 62, 696 (2008)] published Wed Sep 3, 2008.

Lattice statistics using Toeplitz matrices

M. W. Springgate and Douglas Poland
A new technique is presented for the exact calculation of both low and high density virial coefficients for lattice gases. The virial coefficients are given directly in terms of matrix products using symmetry reduced matrices as elements in a Toeplitz hypermatrix. The technique is applied to the pla ... [J. Chem. Phys. 62, 680 (2008)] published Wed Sep 3, 2008.

On the nature of exciton--phonon coupling in crystalline benzene

Steven D. Colson, Thomas L. Netzel, and Jean M. van Pruyssen
A new technique for determining the nature of the excitonphonon coupling in molecular crystals is applied to the S (0,0) exciton band. The phonons associated with the origin line of the neat crystal fluorescence are found to derive their intensity by a vibronic mechanism. In addition, the recently p ... [J. Chem. Phys. 62, 606 (2008)] published Wed Sep 3, 2008.

Theory of the interface between polymers or polymer solutions. I. Two components system

Ryong-Joon Roe
A theory is developed to determine the properties of the interface between two coexisting liquid phases, where one or both of the components comprising the system can be polymeric. The local free energy in the interfacial region of nonuniform composition is expressed in terms of a modified FloryHugg ... [J. Chem. Phys. 62, 490 (2008)] published Wed Sep 3, 2008.

''Exactly soluble'' two-component lattice solution with upper and lower critical solution temperatures

John C. Wheeler
A decorated lattice model of a twocomponent liquid solution is presented which has closedloop coexistence curves with both upper and lower critical solution temperatures analogous to the behavior found in the nicotine + water and mtoluidine + glycerol systems. The model can be transformed exactly in ... [J. Chem. Phys. 62, 433 (2008)] published Wed Sep 3, 2008.

Crystal structure of ammonium hydrogen malonate

Gervais Chapuis, Allan Zalkin, and David H. Templeton
Ammonium hydrogen malonate, NHHCHO, is monoclinic, space group C2/c, with cell dimensions at 22 degrees : a=11.214(3), b=8.647(3), c=11.507(4) A, beta=107.29(2) degrees ; Z=8, D= 1.510(3) g cm, D=1.51(1) g cm. The structure was determined from x-ray diffraction data collected with an automatic di ... [J. Chem. Phys. 62, 4919 (2008)] published Wed Sep 3, 2008.

Structural model for amorphous solid water

P. Boutron and R. Alben
We construct two continuous random network models for amorphous solid water and compute their x-ray and neutron diffraction properties. The results for one type of network accord well with experiment. This implies that there are important relatively long-range, as well as short-range, positional cor ... [J. Chem. Phys. 62, 4848 (2008)] published Wed Sep 3, 2008.

Sorption in inhomogeneous slabs

H. L. Frisch and J. B. Bdzil
We find the exact, short time asymptotic behavior of the diffusion controlled sorption of a Fickian penetrant into an inhomogeneous slab. We also investigate the long time uptake of such a penetrant into an inhomogeneous slab when the inhomogeneity can either be treated as a small perturbation or wh ... [J. Chem. Phys. 62, 4804 (2008)] published Wed Sep 3, 2008.

Brillouin scattering in single crystals of gamma-oxygen: Determination of the elastic constants at the triple point

H. Kiefte and M. J. Clouter
The technique of high resolution Brillouin spectroscopy has been used to determine the adiabatic elastic constants of oriented single crystals of gamma-oxygen at temperatures near the triple point (54.39 K). The values obtained were c = 2.5(98), c = 2.0(58), c = 0.27(5) (in units of 10 dyn cm) with ... [J. Chem. Phys. 62, 4780 (2008)] published Wed Sep 3, 2008.

Electrical phenomena accompanying phase changes of dilute aqueous solutions of amines

Thomas Stephen and A. H. Weber
The freezing potential was investigated during the phase change of dilute aqueous solutions (10 to 8 x 10 N) of methylamine (CHNH), dimethylamine [(CH)NH], and trimethylamine [(CH) N]. The potentials relative to the liquid were ice negative for all three amine solutions indicating preferential incor ... [J. Chem. Phys. 62, 4683 (2008)] published Wed Sep 3, 2008.

Raman scattering from vibrational and electronic states arising from molecular orbitals of the ferricenium ion

B. F. Gachter, J. A. Koningstein, and V. T. Aleksanjan
The laser excited Raman spectra of some ferricenium complexes are reported. Small differences exist in the frequency of vibrational modes which involve the iron atom of the ferrocene and ferricenium molecules but the bands of the latter are resonance enhanced. The ferricenium ion has low lying elect ... [J. Chem. Phys. 62, 4628 (2008)] published Wed Sep 3, 2008.

The diffusion of lithium in molybdenum

C. H. Wu
The diffusion coefficient of Li through molybdenum at temperatures around 950 degrees K has been measured. The diffusion coefficient in dependence on temperature can be expressed by D=De, where D=0.65 cm sec and Q=1.460.10 eV. ... [J. Chem. Phys. 62, 4589 (2008)] published Wed Sep 3, 2008.

Reply to Comment, ''The affinity of oxygen for two electrons''

Stanley Cantor
... [J. Chem. Phys. 62, 4584 (2008)] published Wed Sep 3, 2008.

The affinity of oxygen for two electrons

M. F. C. Ladd
... [J. Chem. Phys. 62, 4583 (2008)] published Wed Sep 3, 2008.

Critical behavior of transport coefficients in multicomponent fluid mixtures

L. Mistura
... [J. Chem. Phys. 62, 4571 (2008)] published Wed Sep 3, 2008.

Critical behavior of transport coefficients in multicomponent fluid mixtures

L. Mistura
... [J. Chem. Phys. 62, 4571 (2008)] published Wed Sep 3, 2008.