Journal of Chemical Physics
08 Sep 1996, V105, N10.
Collective coordinates for nuclear spectral
densities in energy transfer and femtosecond
spectroscopy of molecular aggregates
Vladimir Chernyak and Shaul Mukamel
%T Structural relaxation in nitromethane-like
molecules
%A Georg Ole Sorensen
%T Non-additive, three-body dipoles and forces on
nuclei. New interrelations and an electro-
static interpretation
%A X. Li and K.L.C. Hunt
%T Surprising cases of divergent behaviour in
Moller-Plesset perturbation theory
%A Jeppe Olsen, Ove Christiansen, Henrik Koch,
and Poul Jorgensen
%T Unified semiclassical theory for the two-state
system. Analytical solutions for scattering
matrices
%A Chaoyuan Zhu
%T Rotational autoionization and interseries
coupling of high Rydberg states by the
anisotropy of the molecular core. The
quantal long time evolution
%A F. Remacle and R.D. Levine
%T Erratum: The susceptibility critical exponent for a
nonaqueous ionic binary mixture near a consolute
point
[J. Chem. Phys. 97, 8692 (1992)]
%A Kaichang J. Zhang, Matthew E. Briggs,
Robert W. Gammon, and J.M.H. Levelt Sengers
%T Pressure broadening and line shift measurements of
carbon monoxide in collision with helium from 1 to
600 kelvin
%A Matthew M. Beaky, Thomas M. Goyette, and
Frank C. De Lucia
%T Linewidths and shifts of very low temperature CO
in He. A challenge for theory or experiment
%A Mark Thachuk, Claudio E. Chuaqui, and
Robert J. LeRoy
%T Erratum: A modification of the Gaussian-2 approach
using density functional theory
[J. Chem. Phys. 103, 1788 (1995)]
%A Charles W. Bauschlicher, Jr. and Harry Partridge
%T Erratum: Inert gas scattering from molten metals.
Probing the stiffness and roughness of the surfaces
of atomic liquids
[J. Chem. Phys. 104, 4842 (1996)]
%A Warren R. Ronk, Daniel V. Kowalski,
Michelle Manning, and Gilbert M. Nathanson
%T Non-additive interactions in the H{_2} trimer
%A Sean A.C. McDowell
%T H{_2} dissociation on metal surfaces: 6D approxi-
mate quantum calculations
%A Nicholas S. Munn and David C. Clary
%T Absolute partial cross sections for electron-impact
ionization of CO{_2} from threshold to 1000 eV
%A H.C. Straub, B.G. Lindsay, K.A. Smith, and
R.F. Stebbings
%T The vibrational spectra of molecular ions isolated
in solid neon. XIII. Ions derived from HBr and
HI
%A Catherine L. Lugez, Marilyn E. Jacox,
and Warren E. Thompson
%T Single molecules of dibenzanthanthrene in
n-hexadecane
%A A.-M. Boiron, B. Lounis, and M. Orrit
%T The resonance fluorescence polarization of free
rotors: Methyl iodide in methane and carbon
dioxide
%A L.D. Ziegler and R. Fan
%T Van der Waals clusters in the ultra-quantum
limit. A Monte Carlo study
%A M. Meierovich, A. Mushinski, and M.P. Nightingale
%T Zero-field-splitting and {pi}-electron spin densities
in the lowest excited triplet state of oligothio-
phenes
%A M. Bennati, K. Nemeth, P.R. Surjan, and
M. Mehring
%T Ewald artifacts in liquid state molecular dynamics
simulations
%A Paul E. Smith and B. Montgomery Pettitt
%T Photodyamics of charge tranfer and ion-pair states
of Cl{_2}:Xe complexes in liquid Ar
%A M.H. Hill and V.A. Apkarian
%T A special singular perturbation method for kinetic
model reduction. With application to an H{_2}/O{_2} oxi-
dation model
%A Genyuan Li and Herschel Rabitz
%T The unimolecular dissociation of HCO. II. Com-
parison of calculated resonance energies and widths
with high-resolution spectroscopic data
%A Hans-Martin Keller, Heiner Floethmann,
Abigail J. Dobbyn, Reinhard Schinke,
Hans-Joachim Werner, Cornelia Bauer, and Pavel Rosmus
%T Calculation of the rotational Raman spectrum
of H{_2} in ice
%A H.S. Mei, L. Xiao, and D.F. Coker
%T Electron states of benzene-Br{_2} donor-acceptor
complex. HeI photoelectron spectroscopy and
ab-initio MO study
%A S.P. Ananthavel and M.S. Hegde
%T On the VUV radical photolysis CH{_2}(1{^3}B{_1}) +
h{nu} --> CH(A{^2}{DELTA}) + H(1{^2}S): A combined experi-
mental and theoretical investigation
%A Ch. Ka{beta}ner, F. Stuhl, M. Luo, M. Lehner,
R. Fink, and M. Jungen
%T A molecular beam optical/Stark study of calcium
monomethyl
%A A.J. Marr, F. Grieman, and T.C. Steimle
%T Molecular rotations in vibronically coupled
systems
%A M. Mayer and L.S. Cederbaum
%T Polarized infrared attenuated total reflection
spectroscopy for three-dimensional structural
analysis on long-chain compounds
%A Fumitoshi Kaneko, Hideki Miyamoto, and
Masamichi Kobayashi
%T The effect of a model environment on the S{_2} absorp-
tion spectrum of pyrazine: A wavepacket study
treating all 24 vibrational modes
%A G.A. Worth, H.-D. Meyer, and L.C. Cederbaum
%T High-resolution infrared spectroscopy of isotopic
impurity Q1(0) transitions in solid parhydrogen
%A David P. Weliky, Karen E. Kerr, Teresa J. Byers,
Yu Zhang, Takamasa Momose, and Takeshi Oka
%T On the inclusion of the Breit interaction term in
the closed-shell generator coordinate Dirac-Fock
formalism
%A F.E. Jorge and A.B.F. da Silva
%T The nuclear Fukui function and Berlin's binding
function in density functional theory
%A Bart G. Baekelandt
%T Raman rotational spectra of endohedral C{_60}
fullerene complexes
%A J. Hernandez-Rojas, J. Breton, and
J.M. Gomez Llorente
%T A high resolution photoionization study of Ne
and Ar. Observation of mass analyzed threshold
ions using synchrotron radiation and dc electric
fields
%A C.-W. Hsu, M. Evans, P. Heimann, K.T. Lu,
Y.-J. Chen, and C.Y. Ng
%T Multi-reference self-consistent size-extensive
state-selective configuration interaction
%A Ludwik Adamowicz and Jean-Paul Malrieu
%T A systematic strategy for design of optimum coherent
experiments applied to efficient interconversion of
double- and single-quantum coherences in NMR
%A N.C. Nielsen, H. Thogersen, and
O.W. Sorensen
%T Photofragments CH{_3}(X{^~ 2}A{_2}") + HCO(X{^~ 2}A') from
acetaldehyde. Distributions of rotational
states and preferential population of K-
doublets of HCO
%A Shih-Huang Lee and I-Chia Chen
%T Fast evaluation of electron intracule and
extracule densities on large grids of points
%A Jerzy Cioslowski and Guanghua Liu
%T Theoretical calculation of the electroabsorption
spectra of polyacene crystals
%A Piotr Petelenz, Michal Slawik, Kohei Yokoi,
and Marek Z. Zgierski
%T Product rotational polarization in photon-initiated
bimolecular reactions
%A F.J. Aoiz, M. Brouard, and P.A. Enriquez
%T Intermolecular state dependence of the vibrational
predissociation of N{_2}HF
%A Susy N. Tsang, Cheng-Chi Chuang,
Reza Mollaaghababa, William Klemperer,
and Huan C. Chang
%T Theoretical study of the trans-stilbene
isomerization reaction in ethane
%A Gidon Gershinsky and Eli Pollak
%T Reorientational dynamics of an electric dipole
in fluctuating electric fields
%A Kazuhiko Seki
%T Ab initio pair potential parameter set for the
interaction of a rigid and a flexible water
models and the complete series of the halides
and alkali cations
%A Gergely Toth
%T Lattice models for dipolar adsorption at metal/
electrolyte interfaces using Bethe approximation
%A R. Saradha and M.V. Sangaranarayanan
%T NMR field-cycling proton relaxation study of
polymer dispersed liquid crystals
%A D. Schwarze-Haller, F. Noack, M. Vilfan, and
G.P. Crawford
%T Acceptor bound hole states in solid xenon
%A H.H. von Grunberg and H. Gabriel
%T Spinodal decomposition of colloids in the initial
and intermediate stage
%A Jan K.G. Dhont
%T Reference hypernetted chain theory for linear
molecular fluids. A comprehensive study of
gas-liquid coexistence
%A J.A. Anta, E. Lomba, M. Lombardero, and
C. Martin
%T Dynamics of a suspension of spheres and rigid
polymers. Effect of geometrical mismatch
%A Radu P. Mondescu and M. Muthukumar
%T Molecular dynamics simulations of the effects of
truncation of the Taylor expansion of the poten-
tial energy on the thermodynamic properties of a
crystal
%A Daniel J. Lacks and Ramesh C. Shukla
%T Taylor dispersion of particles in stratified media
with random transition rates
%A Gerardo Soto-Campos and Robert M. Mazo
%T Effect of the attractive interactions on the
phase behaviour of the Gay-Berne liquid
crystal model
%A Enrique de Miguel, Elvira Martin del Rio,
Julian T. Brown, and Michael P. Allen
%T Comment on: Fluid wetting on molecularly rough
surfaces
[103, 8201 (1995)]
%A M.J.P. Nijmeijer and C. Bruin
%T Reply to Comment on: Fluid wetting on molecular
rough surfaces
%A Jonathan G. Harris
%T Polarizable point charge model for water. Results
under normal and extreme conditions
%A Igor M. Svishchev, Peter G. Kusalik,
Jian Wang, and Russel J. Boyd
%T Solvation effects on a model S{_N}2 reaction in
water clusters
%A Mario Re and Daniel Laria
%T Second virial coefficients, critical temperatures
and the molecular shapes of long n-alkanes
%A Carlos Vega and Antonio Lopez Rodriguez
%T Molecular dynamics simulations of a fully
hydrated dipalmitoylphosphatidylcholine
bilayer with different macroscopic boundary
conditions and parameters
%A D.P. Tieleman and H.J.C. Berendsen
%T Representing molecular shape and interactions.
A reduced intermolecular potential for copper
phthalocyanine
%A Da-Jiang Liu, Robin L. Blumberg Selinger,
and John D. Weeks
%T Microscopic view of glass transition dynamics.
A quasielastic neutron scattering study on
trans-1,4-polychloroprene
%A T. Kanaya, T. Kawaguchi, and K. Kaji
%T Simple relationships between statistical mechanics
expectation values
%A Esam Z. Hamad
%T Ab initio cluster model calculations on the
boson peak frequencies of B{_2}O{_3} glass
%A Takashi Uchino and Toshinobu Yoko
%T Polarized hyper-Rayleigh light scattering measure-
ments of nonlinear optical chromophores
%A Philip Kaatz and David P. Shelton
%T Structural relaxation in viscous glycerol.
Coherent neutron scattering
%A J. Wuttke, W. Petry, and S. Pouget
%T Thermally activated escape processes in a double
well coupled to a slow harmonic mode
%A Alexander N. Drozdov and Peter Talkner
%T Unified time-path approach to the effect of anhar-
monicity on the molecular vibrational spectroscopy
in solution
%A K. Okumura and Y. Tanimura
%T pH and salt concentration dependence of the micro-
structure of poly(N-isopropylacrylamide-co-acrylic
acid) gels
%A Mitsuhiro Shibayama, Fumiyoshi Ikkai,
Satoshi Inamoto, Shunji Nomura, and
Charles C. Han
%T Instabilities of polyampholytes in external
electrical fields
%A H. Schiessel and A. Blumen
%T Segmental concentration profiles of end-tethered
polymers with excluded-volume and surface inter-
actions
%A Maria Adamuti-Trache, William E. McMullen,
and Jack F. Douglas
%T Susceptibilities of liquid-vapor interface of
simple liquids
%A J. Stecki and S. Toxvaerd