Journal of Chemical Physics
15 Dec 1996, V105, N23.
%T Density functional studies of aluminum phosphide cluster structures
%A Antonietta Tomasulo and Mushti V. Ramakrishna
%T Comparison of classical and quantal calculations for the reaction
O + H{_2} ({upsilon}=0,J) --> OH({upsilon}',J)+H near threshold
%A Ju-Beom Song and Eric A. Gislason
%T Geometry optimization of atomic microclusters
using inverse-power distance coordinates
%A Jon Baker and Peter Pulay
%T Scattering matrix elements by a time independent
wave packet complex scaling formalism
%A Naomi Rom, John W. Pang, and Daniel Neuhauser
%T Analytical Hartree-Fock calculation of the dynamical polarizabilities
{alpha}, {beta}, and {gamma} of molecules in solution
%A Roberto Cammi, Maurizio Cossi, Benedetta Mennucci, and Jacopo Tomasi
%T Condensed phase spectroscopy from mixed-order semiclassical molecular
dynamics. Absorption, emission and resonant Raman spectra of I{_2}
isolated in solid Kr
%A M. Ovchinnikov and V.A. Apkarian
%T Intermolecular vibrations and relaxation dynamics
in complexes of OH A {^2}{SIGMA}{^+} (v'=0,1) with N{_2}
%A Rebecca L. Schwartz, Leanna C. Giancarlo,
Richard A. Loomis, R. Timothy Bonn, and Marsha I. Lester
%T On the vibrational fine structure in the near-threshold
photofragmentation spectrum of the I{^-}{^.}CH{_3}I complex.
Spectroscopic observation of non-adiabatic effects
in electron-molecule scattering
%A Caroline E.H. Dessent, Christopher G. Bailey and Mark A. Johnson
%T Spectroscopy of argon fluoride and krypton fluoride
exciplexes in rare gas matrices
%A C. Bressler, W.G. Lawrence, and N. Schwentner
%T Dielectric constant of polarizable water at elevated tempeatures
%A Raymond D. Mountain
%T The argon-diacetylene complex. An example of
distributed interactions and transferable potentials
%A R.J. Bemish, R.E. Miller, X. Yang, and G. Scoles
%T Realistic molecular distortions and strong substrate buckling induced
by the chemisorption of benzene on Ni{111}
%A G. Held, M.P. Bessent, S. Titmuss, and D.A. King
%T Conventional transition state theory/RRKM theory calculations of
thermal termolecular rate coefficients for H(D) + O{_2} + M
%A Ronald J. Duchovic, J. David Pettigrew, Beth Welling,
and Taha Shipchandler
%T Nonadiabatic corrections to the lowest EF{^1}{SIGMA}{_g} and
I{^1}{PI}{^-}{_g} vibrational levels of the hydrogen molecule
%A L. Wolniewicz
%T Extreme metastability in Ar-HC1 (v=1) and Ar-DF (v=1)
%A L. Oudejans, K. Nauta, and R.E. Miller
%T Coupled Q-oscillators as a model for vibrations of polyatomic molecules
%A Dennis Bonatsos, C. Daskaloyannis, and P. Kolokotronis
%T The CC3 model. An iterative coupled cluster approah including
connected triples
%A Henrik Koch, Ove Christiansen, Poul Jorgensen, Alfredo M.Sanchez de Meras,
and Trygve Helgaker
%T The superposition principle and cavity ring down spectroscopy
%A Kevin K. Lehmann and Daniele Romanini
%T Response of a ring-down cavity to an arbitrary excitation
%A Joseph T. Hodges, J. Patrick Looney, and Roger D. van Zee
%T Vibrational wavefunctions and spectroscopy of
(H{_2}O){_n}, n=2,3,4,5. Vibrational SCF with correlation corrections
%A Joon O. Jung and R. Benny Gerber
%T A global H{_2}O potential energy surface for the
reaction O({^1}D)+H{_2} --> OH+H
%A Tak-San Ho, Timothy Hollebeek, Herschel Rabitz, Lawrence B. Harding,
and George C. Schatz
%T Molecular quadrupole moment function of ammonia
%A P. Piecuch, V. Spirko, and J. Paldus
%T Amino groups in nucleic acid bases, aniline, aminopyridines and
aminotriazine are nonplanar. Results of correlated ab initio quantum
chemical calculations and anharmonic analysis of the aniline inversion
motion
%A Ota Bludsky, Jiri Sponer, Jerzy Leszczynski, Vladimir Spirko,
and Pavel Hobza
%T Internal rotation of methyl group in o- and m-toluidine cations as
studied by pulsed field ionization-zero kinetic energy spectroscopy
%A Hideyuki Ikoma, Ken Takazawa, Yuji Emura, Shigeru Ikeda, Haruo Abe,
Hishaharu Hayashi, and Masaaki Fujii
%T An ab initio study of cluster - surface interaction.
Na clusters on the NaCl(001) surface
%A H. Hakkinen and M. Manninen
%T A three dimensional quantum mechanical study of the NH + NO reactions
%A Henrik Szichman and Michael Baer
%T Ground and excited states of the complex of CO
with water. A diffusion Monte Carlo study
%A P. Sandler, V. Buch, and J. Sadlej
%T Collisional removal of O{_2}(C{^1}{1/2}{^-}, {nu} = 9) by
O{_2}, N{_2}, and He
%A Richard A. Copeland, Karen Knutsen, Marc E. Onishi, and Talat Yalcin
%T Geometric isomerism in clusters. High resolution
infrared spectroscopy of a non-cyclic CO{_2} trimer
%A Miles J. Weida and David J. Nesbitt
%T An ESR investigation of vanadium dioxide ({^51}V{^16}O{_2}
and {^51}V{^17}O{_2}) and {^51}V{^17}O in neon matrices with
preliminary assignments for VO{_3} and V{_2}{^+}. Comparison
with ab initio theoretical calculations
%A Lon B. Knight, Jr., Robert Babb, Matthew Ray,
Larry Russon, T.J. Banisaukas, III, Robert S. Dailey, and E.R. Davidson
%T Proton transfer in the ground and lowest excited states of malonaldehyde.
A comparative density functional and post-Hartee-Fock study
%A Vincenzo Barone and Carlo Adamo
%T Development and validation of reliable quantum
mechanical approaches for the study of free radicals in solution
%A Nadia Rega, Maurizio Cossi, and Vinceno Barone
%T Rayleigh-Schrodinger perturbation theory for resonance tunneling
%A Francisco M. Fernandez
%T A scrutiny of the premise of the RRKM theory in
isomerization reaction of an Ar{_7}-like molecule
%A Kazuo Takatsuka and Chihiro Seko
%T The mobility of NO{^+}(CH{_3}CN){_n} cluster ions (n=0-3)
drifting in helium and in helium-acetonitrile mixtures
%A Joost A. de Gouw, Li Ning Ding, M. Krishnamurthy, Hack Sung Lee,
Eric A. Anthony, Veronica M. Bierbaum, and Stephen R. Leone
%T Dissociation energies of the molecules BCl and BCl{^+}
%A D.L. Hildenbrand
%T On the consequences of nonremovable derivative couplings. I. The
geometric phase and quasidiabatic states. A numerical study
%A David R. Yarkony
%T An ab initio analytical potential energy surface for the
O({^3}P) + CS(X{^1}{SIGMA}{^+}) --> CO(X{^1}{SIGMA}{^+}) + S({^3}P)
reaction useful for kinetic and dynamical studies
%A Miguel Gonzalez, J. Hijazo, J.J. Novoa, and R. Sayos
%T Mollet-Plesset perturbation theory applied to vibrational problems
%A Lawrence S. Norris, Mark A. Ratner, Andrian E. Roitberg, and R.B. Gerber
%T How does basis set superposition error change
the potential surfaces for hydrogen-bonded dimers?
%A Silvia Simon, Miquel Duran, and J.J. Dannenberg
%T Resolution of anomalies in the geometry and vibrational frequencies of
monobromosilylene (HSiBr) by pulsed discharge jet spectroscopy
%A H. Harjanto, Warren W. Harper, and Dennis J. Clouthier
%T Core doubly ionized states.
General aspects, examples, production mechanisms
%A H.D. Schulte, L.S. Cederbaum, and F. Tarantelli
%T Kinetics in a globally connected, correlated random energy model
%A Jin Wang, Jeffery G. Saven, and Peter G. Wolynes
%T Stretch-collapse transition of polyelectrolyte
brushes in a poor solvent
%A F. von Goeler and M. Muthukumar
%T A position dependent friction model for solution reactions in the high
friction regime: Proton transfer in triosephosphate isomerase (TIM)
%A Eyal Neria and Martin Karplus
%T Thermodynamic length, time, speed and optimum
path to minimize entropy production
%A L. Diosi, K. Kulacsy, B. Lukacs, and A. Racz
%T Design of optimized photorefractive polymers.
A novel class of chromophores
%A Rudiger Wortmann, Constantina Poga, Robert J. Twieg, Christian Geletneky,
Christopher R. Moylan, Paul M. Lundquist, Ralph G. DeVoe,
Patricia M. Cotts, Hans Horn, Julia E. Rice, and Donald M. Burland
%T On the nonperturbative theory of pure dephasing
in condensed phases at low temperatures
%A David Reichman, Robert J. Silbey, and Alberto Suarez
%T Dynamic simulation of flexible fibers composed of linked rigid bodies
%A Russell F. Ross and Daniel J. Klingenberg
%T Efficient continuum model for simulating polymer
blends and copolymers
%A Gary S. Grest, Martin-D. Lacasse, Kurt Kremer, and Anshu M. Gupta
%T Analytic theory of surface segregation in compressible polymer blends
%A Karl F. Freed
%T A Monte Carlo study of methanol clusters (CH{_3}OH){_N}, N=5-256
%A D. Wright and M.S. El-Shall
%T Evolution of the electronic structure of cyclic
polythiophene upon bipolaron doping
%A K. Kundu and D. Giri
%T Thermodynamic consistency of the hard-sphere
solid distribution function
%A C. Rascon, L. Mederos, and G. Navascues