Journal of Chemical Physics
8 Nov 1996, V105, N18.
%T On the zero point energy in classical trajectory computations
%A M. Ben-Nun and R.D. Levine
%T Photodissociation dynamics of OC1O
%A H. Floyd Davis and Yuan T. Lee
%T Numerical quantum propagation with time-dependent Hamiltonian
%A Wusheng Zhu and Xinsheng Zhao
%T A note on Magnus formula
%A D. Prato and P.W. Lamberti
%T Convergence of symmetry-adapted perturbation
theory expansions for pairwise nonadditive interatomic interactions
%A Tatiana Korona, Robert Moszynski, and Bogumil Jeziorski
%T Measurement of the {nu}{_3} fundamental transition
moment and vibrational relaxation rates of the CD{_3} radical
%A R.N. Rudolph, G.E. Hall, and T.J. Sears
%T Kinetics and dynamics of the initial adsorption of nitric oxide on Ir(111)
%A J.E. Davis, S.G. Karseboom, P.D. Nolan, and C.B. Mullins
%T Dipole-quadrupole and dipole-octopole polarizability for CH{_4} and CF{_4}
%A George Maroulis
%T Photophysics of size-selected InP nanocrystals.
Exciton recombination kinetics
%A S.-H. Kim, R.H. Wolters, and J.R. Heath
%T Structure of CO monolayer adsorbed on NaCl(100) from molecular dynamics
%A P.N.M. Hoang, S. Picaud, C. Girardet, and A.W. Meredith
%T Dissociative electron attachment and intramolecular electron transfer
in linear haloalkenes
%A Theresa Underwood-Lemons, Gotthard Saghi-Szabo, John A. Tossell,
and John H. Moore
%T An accurate modified Kramers-Kronig transformation
from reflectance to phase shift on attenuated total reflection
%A John E. Bertie and Zhida Lan
%T Accurate vertical ionization potentials of CH{_2}, NH{_2} and H{_2}O
using the multiconfigurational spin tensor electron propagator method
(MCSTEP)
%A Danny L. Yeager
%T On the shattering of clusters by surface impact heating
%A T. Raz and R.D. Levine
%T Tunneling dynamics, symmetry, and far-infrared spectrum of the
rotating water trimer. I. Hamiltonian and qualitative model
%A A. van der Avoird, E.H.T. Olthof, and P.E.S. Wormer
%T Tunneling dynamics, symmetry, and far-infrared spectrum of the
rotating water trimer. II. Calculations and experiments
%A E.H.T. Olthof, A. van der Avoird, P.E.S. Wormer, Kun Liu,
and R.J. Saykally
%T Thermal diffusion factors of polyatomic gas mixtures. He-, Ne-, Ar-N{_2},
{^20}Ne-CH{_4}, and isotopic sulfur hexafluoride
%A William L. Taylor
%T Microwave spectroscopy and interaction potential of the long-range
He{^...}Kr{^+} ion: An example of Hund's case(e)
%A Alan Carrington, Christopher H. Pyne, Andrew M. Shaw, Susie M. Taylor,
Jeremy M. Hutson, and Mark M. Law
%T Effective O-17 quadrupole moments for the calibrated computation of
quadrupole coupling parameters at different levels of theory
%A R. Ludwig, F. Weinhold, and T.C. Farrar
%T Ab initio-discrete variable representation
(ABI-DVR) calculation of vibrational energy levels
%A Esa Kauppi
%T New measurements of the a{^3}{SIGMA}{^+}{_u} state of K{_2} and improved
analysis of long-range dispersion and exchange interactions
between two K atoms
%A Guoxing Zhao, Warren T. Zemke, J.T. Kim, Bing Ji, H. Wang, J.T. Bahns,
W.C. Stwalley, Li Li, A.M. Lyyra, and C. Amiot
%T A mean-field modeling study of the interaction between hydrogen and a
palladium (110) single crystal
%A M. Mavrikakis, J.W. Schwank, and J.L. Gland
%T A quantum chemical investigation of possible intermediates in the
reaction of the amidogen and hydroperoxyl radicals
%A R. Sumathi, Bernd Engels, and S.D. Peyerimhoff
%T Quantum statistical mechanical simulation of the ion-water cluster
I{^-}(H{_2}O){_n}: The importance of nuclear quantum effects and
anharmonicity
%A Huadong Gai, Gregory K. Schenter, Liem X. Dang, and Bruce C. Garrett
%T Recursive density-matrix-spectral-moment algorithm
for molecular nonlinear polarizabilities
%A Sergei Tretiak, Vladimir Chernyak, and Shaul Mukamel
%T Effect of location of energy barrier on the product alignment of
reaction A+BC
%A Ke-Li Han, Guo-Zhong He, and Nan-Quan Lou
%T Further study on collisional quantum interference
effect in energy transfer within CO singlet-triplet mixed states
%A Xiangling Chen, Guohe Sha, Bo Jiang, Jinbao He, and Cunhao Zhang
%T Hyperfine quantum beats in the 209 nm fluorescence
excitation spectrum of cyanogen
%A Naoki Hemmi and Terrill A. Cool
%T Resonance Raman spectrum of HOCl. A time-dependent
quantum dynamical treatment
%A Alison R. Offer and Gabriel G. Balint-Kurti
%T Feasibility of using photophoresis to create
a concentration gradient of solvated molecules
%A Brian Space, Herschel Rabitz, Andras Lorincz, and Preston Moore
%T Plane waves basis sets in the description of diatomic anions and
valence charge density
%A Joel Ireta and Marcelo Galvan
%T Jahn-Teller effect in the ground and excited
states of Mn0{^2}{_4}{^-} doped into Cs{_2}SO{_4}
%A Thomas C. Brunold, Hans U. Gudel, and Mark J. Riley
%T A dynamical theory of electron transfer. Crossover
from weak to strong electronic coupling
%A Jurgen T. Stockburger and C.H. Mak
%T Investigation of molecular structure in solids
by two-dimensional NMR exchange spectroscopy with magic angle spinning
%A Robert Tycko, David P. Weliky, and Alan E. Berger
%T The frequency dependence of hyperpolarizabilities
for non-centrosymmetric molecules
%A David M. Bishop and D.W. De Kee
%T Microwave spectroscopy of the HCCS and DCCS radicals (X{^~2}{PI}{_i}) in
excited vibronic states. A study of the Renner-Teller effect
%A Jian Tang and Shuji Saito
%T Microscopic simulation of chemical bistability in homogeneous systems
%A F. Baras, M. Malek Mansour, and J.E. Pearson
%T Topology of electron-electron interactions in atoms and molecules.
I. The Hartree-Fock approximation
%A Jerzy Cioslowski and Guanghua Liu
%T NMR spin-spin coupling constants from density functional theory.
Problems and results
%A Olga L. Malkina, Dennis R. Salahub, and Vladimir G. Malkin
%T Observation of strong hidden lines in the infrared spectrum
of the CO-He complex
%A M.-C. Chan and A.R.W. McKellar
%T Two-exciton spectroscopy of photosynthetic antenna
complexes. Collective oscillator analysis
%A O. Kuhn, V. Chernyak, and S. Mukamel
%T Low energy cluster ion-atom collision. Quantum
mechanical molecular dynamics simulation of Ar{_n}{^+} + Ar
%A Masahiko Ichihashi, Tsutomu Ikegami, and Tamotsu Kondow
%T Hybrid DFT-MD simulations of geometry and hyperfine structure of the
CCH radical in argon matrices at low temperatures
%A Leif A. Eriksson and Aaato Laaksonen
%T Structure and vibrational dynamics of aniline and
aniline-Ar from high resolution electronic spectroscopy in the gas phase
%A Wayne E. Sinclair and David W. Pratt
%T The role of energy denominators in self-consistent
field (SCF) calculations for open shell systems
%A Christian Kollmar
%T Unimolecular decomposition of chemically activated
deutero-substituted ethanol molecules studied by
infrared chemiluminescence from H{_2}O, HOD and D{_2}O
%A N.I. Butkovskaya and D.W. Setser
%T IR-RF double resonance studies of dipole moments
in the {nu}{_1}+{nu}{_4} and {nu}{_1}+{nu}{_5} states acetylene-d
%A Mark D. Marshall, Kamil Can Izgi, and J.S. Muenter
%T Electronic structure of pyridine-based polymers
%A J.W. Blatchford, T.L. Gustafson, and A.J. Epstein
%T Comment on: The effect of charged impurities on
the glass transition in a polar medium
[J. Chem. Phys. 104, 664 (1996)]
%A Danforth P. Miller, Juan J. de Pablo, and Horacio R. Corti
%T Response to Comment on: The effect of charged
impurities on the glass transition in a polar medium
%A Yuri Dakhnovskii and Vassiliy Lubchenko
%T The zero static internal stress approximation in lattice dynamics,
and the calculation of isotope effects on molar volumes
%A N.L. Allan, T.H.K. Barron, and J.A.O. Bruno
%T Large scale Monte Carlo simulations of center-
adsorbed star polymer
%A Kazuhito Shida, Kaoru Ohno, Masayuki Kimura, and Yoshiyuki Kawazoe
%T Thermodynamic properties of critical clusters
from measurements of vapour-liquid homogeneous nucleation rates
%A I.J. Ford
%T Rubber elasticity. A contact-probability model
with harmonic entanglement constraints
%A Giuseppe Allegra, Sergio Bontempelli, and Guido Raos
%T On potential energy surfaces and relaxation to the global minimum
%A Jonathan P.K. Doye and David J. Wales
%T Coupling model analysis of polymer dynamics in
solution. Probe diffusion and viscosity
%A K.L. Ngai and George D.J. Phillies
%T Curvature elasticity and thermodynamic stability
of electrically charged membranes
%A Sylvio May
%T Structure and nucleation of pores in polymeric
bilayers. A Monte Carlo simulation
%A M. Muller and M. Schick
%T Engineering a simple polarizable model for the molecular simulation
of water applicable over wide ranges of state conditions
%A Ariel A. Chialvo and Peter T. Cummings
%T Interplay of multiple vibrational spectral densities
in femtosecond nonlinear spectroscopy of liquids
%A Vadim Khidekel, Vladimir Chernyak, and Shaul Mukamel
%T Comparative study on the dynamics, polarity and thermal
properties of the isomers of (4-acetyloxyphenyl)-(chlorophenyl)-methanone
%A Enrique Saiz, Cristina Alvarez, Evaristo Riande, Mauricio R. Pinto,
and Catalina Salom
%T A molecular dynamics study of the collective
correlation functions of a hard-core fluid with a Yukawa tail
%A M.M. Alemany, C. Rey, and L.J. Gallego
%T Composition of critical clusters in ternary nucleation of
water - n-nonane - n-butanol
%A Y. Viisanen and R. Strey
%T Efficient pressure estimation in molecular simulations without
evaluating the virial
%A V.I. Harismiadis, J. Vorholz, and A.Z. Panagiotopoulos
%T Direct calculation of radial distribution function
for hard-sphere chains
%A Yiping Tang and Benjamin C.-Y. Lu
%T Interfacial diffusion controlled reactions with
time varying absorbing domains
%A M. Baldo, A. Grassi, G.M. Lombardo, and A. Raudino
%T Statistical mechanics of microemulsions.
Droplet phases and macroscopic interfaces
%A Kirk M. Palmer and David C. Morse
%T Asymptotic solution and numerical simulation of
homogeneous condensation in expansion cloud chambers
%A C.F. Delale, M.J.E.H. Muitjens, and M.E.H. van Dongen
%T Multiphoton absorption by metal-metal long distance charge transfer
complexes in polar solvents
%A Yuri Dakhnovskii, Vissiliy Lubchenko, and Rob D. Coalson