Journal of Chemical Physics
1 May 1996, V104, N17.
%T Reaction-path dynamics in curvilinear internal
coordinates including torsions
%A Kiet A. Nguyen, Charles F. Jackels,
and Donald G. Truhlar
%T Generation of fullerenes and metal-carbon
clusters in a pulsed arc cluster ion
source (PACIS)
%A Wenyun Lu, Rongbin Huang, Junqi Ding,
and Shihe Yang
%T Application of the quasi-Gaussian entropy
theory to the calculation of thermodynamic
properties of water and methane in the liquid
and gas phase
%A M.E.F. Apol, A. Amadei, and H.J.C. Berendsen
%T Modeling the production and fragmentation of
AR{_3}{^+} after threshold photon impact ionization of
AR{_3}
%A Adolfo Bastida, Nadine Halberstadt,
J. Alberto Beswick, and F. Xavier Gadea
%T An investigation of the electronic and optical
properties of dehydrated sodalite fully doped
with Na
%A Nick P. Blake, Vojislav I. Srdanov,
Galen D. Stucky, and Horia Metiu
%T Erratum: Investigation of rare gas oxygen exciplexes
[J. Chem. Phys. 102, 1639 (1995)]
%A S. Neeser, M. Voitik, and H. Langhoff
%T Vibronic effects in the photon energy-dependent
photoelectron spectra of the CH{_3}CN{^-} dipole-bound
anion
%A Christopher G. Bailey, Caroline E.H. Dessent,
Mark A. Johnson, and Kit H. Bowen, Jr.
%T Semiempirical MNDO, AM1 and PM3 direct dynamics
trajectory studies of formaldehyde unimolecular
dissociation
%A Gilles H. Peslherbe and William L. Hase
%T A theoretical study of the ionic dissocia-
tion of HF, HCl, and H{_2}S in water clusters
%A Chengteh Lee, Carlos Sosa, Marc Planas,
and Juan J. Novoa
%T Exact and semiclassical density matrix of a par-
ticle moving in a barrier potential with bound
states
%A Franz Josef Weiper, Joachim Ankerhold,
and Hermann Grabert
%T Vibrational energy transfer from four levels
below 410 cm{^-1} in S{_1} p-difluorobenzene. I. A
strong collision partner dependence in state-
to-state transfer by monatomics
%A Mudjijono and Warren D. Lawrance
%T Comparison of positive flux operators for transi-
tion state theory using a solvable model
%A J.G. Muga, V. Delgado, R. Sala,
and R.F. Snider
%T A refined H{_3} potential energy surface
%A Arnold I. Boothroyd, William J. Keogh,
Peter G. Martin, and Michael R. Peterson
%T Vibration-torsion-rotation dipole moment operator
for a molecule with an internal rotor
%A Yun-Bo Duan and Kojiro Takagi
%T Theory of thermal effects in nuclear magnetic
resonance spectra of metal hydrides undergoing
quantum mechanical exchange
%A S. Szymanski
%T Low-energy electron scattering by halo-
methanes: Elastic and differential cross
sections for CF{_4}
%A F.A. Gianturco, R.R. Lucchese, and
N. Sanna
%T Spectroscopy of TiH. Rotational analysis of
the {^4}{GAMMA} --> X{^4}{phi} (0,0) band at 530 nm
%A O. Launila and B. Lindgren
%T Block Lanczos and many-body theory. Application
to the one-particle Green's function
%A H.-G. Weikert, H.-D. Meyer, L.S. Cederbaum,
F. Tarantelli
%T Current-voltage characteristics of molecular
wires. Eigenvalue staircase, Coulomb blockade
and rectification
%A Vladimiro Mujica, Mathieu Kemp, Adrian Roitberg,
and Mark Ratner
%T Ab initio studies on the interstellar molecules
C{_3}H{_2} and C{_3}H and the mechanism for the
neutral-neutral reaction C({^3}P) + C{_2}H{_2}
%A Junko Takahashi and Koichi Yamashita
%T Collisional vibrational energy transfer of OH
(A{^2}{SIGMA}{^+}, v'-1)
%A Leah R. Williams and David R. Crosley
%T Ab initio study of van der Waals interaction of
CO{_2} with Ar
%A Peter J. Marshall, M.M. Szczesniak,
Joanna Sadlej, Grzegorz Chalasinski,
Marc A. ter Horst, and Cynthia J. Jameson
%T Interrogation and control of condensed phase
chemical dynamics with linearly chirped pulses:
I{_2} in solid Kr
%A M. Sterling, R. Zadoyan, and V.A. Apkarian
%T Semiclassical analysis of resonance states induced
by a conical intersection
%A Chaoyuan Zhu, Evgueni E. Nikitin, and
Hiroki Nakamura
%T Fourier transform emission spectroscopy of new
infrared systems of LaH and LaD
%A R.S. Ram and P.F. Bernath
%T Crystalline structures of pristine and hydrated
mercaptohexanol self-assembled monolayers on
Au(111)
%A G.E. Poirier, E.D. Pylant, and J.M. White
%T Electronic excitation energies in copper
selenide clusters
%A Ansgar Schafer, Markus Kollwitz, and
Reinhart Ahlrichs
%T X-ray reflectivity study of behenic acid Langmuir-
Blodgett mono- and multilayers on SiO{_2}- surfaces as-
deposited and after thermal treatment: Influence of
substrate/film interactions on molecular ordering and film
%A Axel Asmussen and Hans Riegler
%T Numerical analysis of X-ray reflectivity data
from organic thin films at interfaces
%A Axel Asmussen and Hans Riegler
%T An analytical six-dimensional potential energy
surface for dissociation of molecular hydrogen
on Cu(100)
%A G. Wiesenekker, G.J. Kroes, and
E.J. Baerends
%T Photodissociation spectroscopy of MgCH{_4}{^+}
%A Y.C. Cheng, J. Chen, L.N. Ding, T.H. Wong,
D. Kleiber, and Dean-Kuo Liu
%T Light-induced migration of Ag in Xe-films and
generation of sites
%A R. Kometer and N. Schwentner
%T Infrared spectroscopic studies of structure
and phase transitions in a Langmuir monolayer
of H(CH{_2}){_23}COOH
%A Mengyang Li and Stuart A. Rice
%T Angular distribution of molecular Auger
electrons
%A K. Bonhoff, S. Nahrup, B. Lohmann, and
K. Blum
%T Spin-unrestricted time-dependent Hartree-
Fock theory of frequency-dependent linear
and nonlinear optical properties
%A Shashi P. Karna
%T Semiempirical molecular orbital calculations with
linear system size scaling
%A Steven L. Dixon and Kenneth M. Merz Jr.
%T Modification of Ni(111) reactivity towards CH{_4},
CO and D{_2} by two-dimensional alloying
%A P.M. Holmblad, J. Hvolbaek Larsen,
and I. Chorkendorff
%T Ab initio configuration interaction calculations
of the potential curves and lifetimes of the low-
lying electronics states of the lead dimer
%A Kalyan K. Das, Heinz-Peter Liebermann,
Robert J. Buenker, and Gerhard Hirsch
%T Translational relaxation and electronic
quenching of hot O({^1}D) by collisions with
N{_2}
%A Yutaka Matsumi and A.M. Sarwaruddin Chowdhury
%T Ab initio molecular dynamics studies on volume
stability of Voronoi polyhedra under pressures
in a metal glass
%A Masaru I. Aoki and Kazuo Tsumuraya
%T Static and dynamic structural analysis of a
saturated solution of ZnBr{_2} in water. Anoma-
lous X-ray diffraction and molecular dynamics
simulations
%A G. Loffler, Th. Mager, Ch. Gerner,
H. Schreiber, H. Bertagnolli, and
O. Steinhauser
%T Study of the solid-liquid transition for Ar{_55}
using the J-walking Monte Carlo method
%A Gustavo E. Lopez
%T Weighted-density approximation and its
application to classical fluids
%A Soon-Chul Kim and Soong-Hyuck Suh
%T Molecular dynamics simulations of CC1{_4}-H{_2}O
liquid/liquid interface with polarizable po-
tential models
%A Tsun-Mei Chang and Liem X. Dang
%T Integral equation theory for Lennard-Jones fluids.
The bridge function and applications to pure fluids
and mixtures
%A Der-Ming Duh and Douglas Henderson
%T Erratum: Decane under shear. A molecular dyna-
mics study using reversible NVT-SLLOD and NPT-
SLLOD algorithms
[J. Chem. Phys. 103, 10192 (1995)]
%A Christopher J. Mundy, J. Ilja Siepmann,
and Michael L. Klein
%T A hybrid quantum mechanical force field mole-
cular dynamics simulation of liquid methanol.
Vibrational frequency shifts as a probe of the
quantum mechanical/molecular mechanical coupling
%A Jian Wang, Russell J. Boyd, and Aatto Laaksonen
%T Dielectric study on coupling constant of lower
critical solution of poly (vinylmethylether)
in water
%A Naoki Shinyashiki, Yasuhide Matsumura,
Satoru Mashimo, and Shin Yagihara
%T Non-photochemical hole burning in hyperquenched
glassy films of water. A pronounced deuteration
effect
%A W.-H. Kim, T. Reinot, J.M. Hayes, and
G.J. Small
%T Dependence of quasielastic light scattering in
poly(methyl methacrylate) on the concentration
of free monomers
%A N.V. Surovtsev, A. Mermet, E. Duval, and
V.N. Novikov
%T Fluids in miropores. V. Effects of thermal
motion in the walls of a slit-micropore
%A D.J. Diestler and M. Schoen
%T The nematic transition of bendable ellipsoids
%A G.T. Evans
%T Production of the photoacoustic effect and
transient gratings by molecular volume changes
%A Huxiong Chen and Gerald Diebold
%T On the influence of the ionic charge on the
mean force potential of ion-pairs in water
%A E. Guardia and J.A. Padro
%T Phase transitions and critical dynamics in
(C{_18}H{_37}NH{_3}){_2}SnCl{_6}
%A K.W. Lee, C.H. Lee, C.E. Lee, and
J.K. Kang
%T A variable charge central force model for
water and its ionic dissociation products
%A Carl W. David
%T Sodium chloride vapor at very high tempera-
tures. Linear polymers are important
%A Kenneth S. Pitzer
%T Optical measurement of the Soret coefficient
and the diffusion coefficient of liquid mix-
tures
%A K.J. Zhang, M.E. Briggs, R.W. Gammon, and
J.V. Sengers
%T Simulation of ultrafast dynamics and pump-probe
spectroscopy using classical trajectories
%A Zhiming Li, Jian-Yun Fang, and
Craig C. Martens
%T Solvent free energy curves for electron transfer
reactions. A non-linear solvent response model
%A Toshiko Ichiye
%T Transport through random arrays of conductive
cylinders dispersed in a conductive matrix
%A Manolis M. Tomadakis and Stratis V. Sotirchos