Journal of Chemical Physics, 2000, V 113, N 23, December 15.

 
TE High order finite difference algorithms for solving the
Schroedinger equation in molecular dynamics. II. Periodic variables
AU Raul Guantes and Stavros C.Farantos
PP 10429-10437

TE Concerted electron and proton transfer: Transition from
nonadiabatic to adiabatic proton tunneling
AU Yuri Georgievskii and Alexei A.Stuchebrukhov
PP 10438-10450

TE Scaling reduction of the perturbative triples correction (T) to
coupled cluster theory via Laplace transform formalism
AU Pere Constans, Philippe Y.Ayala, and Gustavo E.Scuseria
PP 10451-10458

TE Ewald sums for Yukawa potentials
AU Gwenaeel Salin and Jean-Michel Caillol
PP 10459-10463

TE Optimal charge-shaping functions for the
particle-particle-particle-mesh (P^{3}M) method for computing
electrostatic interactions in molecular simulations
AU Philippe H.Huenenberger
PP 10464-10476

TE On the role of coherence in the transition from kinetics to
dynamics: Theory and application to femtosecond unimolecular reactions
AU Klaus B.Moller, Niels E.Henriksen, and Ahmed H.Zewail
PP 10477-10485

TE Density-functional study of intramolecular ferromagnetic
interaction through m-phenylene coupling unit (II): Examination
of functional dependence
AU Masaki Mitani, Daisuke Yamaki, Yu Takano, Yasutaka Kitagawa,
Yasunori Yoshioka, and Kizashi Yamaguchi
PP 10486-10504

TE Quantitative harmonization of the three molecular orbital,
valence bond, and broken symmetry approaches to the exchange
coupling constant: Corrections and discussion
AU Jean-Marie Mouesca
PP 10505-10511

TE Critical assessment of the performance of the semiempirical
divide and conquer method for single point calculations and
geometry optimizations of large chemical systems
AU Arjan van der Vaart, Dimas Suarez, and Kenneth M.Merz, Jr.
PP 10512-10523

TE Rovibrational Hamiltonians for general polyatomic molecules in
spherical polar parametrization. III. Global vs local axis
system and angular coordinates
AU Mirjana Mladenovic
PP 10524-10534

TE First overtone helium nanodroplet isolation spectroscopy of
molecules bearing the acetylenic CH chromophore
AU C.Callegari, A.Conjusteau, I.Reinhard, K.K.Lehmann, and G.Scoles
PP 10535-10550

TE Energy disposal in the two-photon laser-assisted reaction in
xenon and chlorine gas mixtures
AU J.Kohel and J.W.Keto
PP 10551-10559

TE Adiabatic and vertical ionization energies of
1,4-diazabicyclo[2,2,2]-octane measured by zero electron kinetic
energy spectroscopy and Rydberg extrapolation
AU Mark J.Watkins and Martin C.R.Cockett
PP 10560-10571

TE Third-order derivatives of the dipole moment function for the
ozone molecule
AU O.N.Sulakshina, Yu.G.Borkov, Vl.G.Tyuterev, and A.Barbe
PP 10572-10582

TE Intramolecular vibrational redistribution in aromatic molecules.
I. Eigenstate resolved CH stretch first overtone spectra of benzene
AU A.Callegari, U.Merker, P.Engels, H.K.Srivastava, K.K.Lehmann,
and G.Scoles
PP 10583-10596

TE Dissociation dynamics of the water molecule on the A~ ^{1}B_{1}
electronic surface
AU X.F.Yang, D.W.Hwang, J.J.Lin, and X.Ying
PP 10597-10604

TE Multiple configuration quantum/classical treatments of reaction
dynamics
AU Lichang Wang, William J.Meurer, and Anne B.McCoy
PP 10605-10614

TE Inherent structures and nonequilibrium dynamics of
one-dimensional constrained kinetic models: A comparison study
AU A.Crisanti, F.Ritort, A.Rocco, and M.Sellitto
PP 10615-10634

TE Mass and size dependence of single ion dynamics in molten monohalides
AU Olga Alcaraz and Joaquim Trullas
PP 10635-10641

TE A two-chain path integral model of positronium
AU L.Larrimore, R.N.McFarland, P.A.Sterne, and Amy L.R.Bug
PP 10642-10650

TE Computing the classical mechanical vibrational echo with the
fluctuating frequency approximation
AU Ryan B.Williams and Roger F.Loring
PP 10651-10662

TE Resolving the hydrogen bond dynamics conundrum
AU Alenka Luzar
PP 10663-10675

TE Ab initio molecular dynamics simulation of LiBr association in water
AU Sergei Izvekov and Michael R.Philpott
PP 10676-10684

TE Microscopic treatment of substrate effects on linear and
quadratic optical response of model Langmuir-Blodgett multilayers
AU M.in het Panhuis and R.W.Munn
PP 10685-10690

TE Analysis of linear and quadratic optical response of mixed
Langmuir-Blodgett films of stearic acid and 5-CT
AU M.in het Panhuis and R.W.Munn
PP 10691-10696

TE The role of defects at low concentrations in the
NH_{3}/TiO_{2}(110) adsorption system: An Auger-photoelectron
coincidence spectroscopy study
AU W.K.Siu, R.A.Bartynski, and S.L.Hulbert
PP 10697-10702

TE Refractory metals in molten salts: Theory and simulation of
geometry, electronic structure, and electron transport
AU Thorsten Koslowski
PP 10703-10711

TE Squeeze elastic deformation and contact area of a rubber adhesive
AU P.Tordjeman, E.Papon, and J-J.Villenave
PP 10712-10716

TE Evidence of repulsive interactions between NO, O, and N on
Ir(110). A fast x-ray photoelectron spectroscopy study
AU C.A.de Wolf, J.W.Bakker, P.T.Wouda, B.E.Nieuwenhuys, A.Baraldi,
S.Lizzit, and M.Kiskinova
PP 10717-10722

TE On the structure of trapped holes in borosilicates
AU Ilya A.Shkrob and V.F.Tarasov
PP 10723-10732

TE First-principles molecular-dynamics study of surface disordering
of the (0001) face of hexagonal ice
AU Yves A.Mantz, Franz M.Geiger, Luisa T.Molina, Mario J.Molina,
and Bernhardt L.Trout
PP 10733-10743

TE Simplified embedding schemes for the quantum-chemical
description of neutral and charged point defects in SiO_{2} and
related dielectrics
AU Davide Erbetta, Davide Ricci, and Gianfranco Pacchioni
PP 10744-10752

TE Site switching and restructuring of oxygen adlayers induced by
high coverage NO on Co at 100 K
AU J.Gu and D.A.King
PP 10753-10760

TE Evaluation of liquid-vapor density profiles for associating
fluids in pores from density-functional theory
AU Orest Pizio, Andrzej Patrykiejew, and Stefan Sokolowski
PP 10761-10767

TE Depletion interaction between spheres immersed in a solution of
ideal polymer chains
AU Remco Tuinier, Gerrit A.Vliegenthart, and Henk N.W.Lekkerkerker
PP 10768-10775

TE Effects of stiffness on the flow behavior of polymers
AU Arti Dua and Binny J.Cherayil
PP 10776-10783

TE Effects of ion size and valence on ion distribution in mixed
counterion systems of rodlike polyelectrolyte solution. I.
Mixed-size counterion systems with same valence
AU Takuhiro Nishio and Akira Minakata
PP 10784-10792

TE Thermodynamics and mechanical properties of random copolymer
networks
AU Michael Schulz
PP 10793-10808

TE Nuclear magnetic resonance proton-spin relaxation study of the
local director fluctuations in the lyotropic liquid crystal:
Potassium laurate/1-decanol/water
AU C.R.Rodriguez, F.Vaca Chavez, D.J.Pusiol, A.M.Figueiredo Neto,
and R.-O.Seitter
PP 10809-10817

NOTES

TE Alternative solution for diffusion to two spheres with
first-order surface reaction
AU William Strieder and Salma Saddawi
PP 10818-10819

TE Young-Laplace equation for liquid crystal interfaces
AU Alejandro D.Rey
PP 10820-10822