The Journal of Chemical Physics, 2002, V 117, N 20, November 22.
COMMUNICATIONS
Cis [-->] trans conversion of formic acid by dissipative tunneling in solid
rare gases: Influence of environment on the tunneling rate
M. Pettersson, E. M. S. Mac,o^as, L. Khriachtchev, J. Lundell, R. Fausto,
and M. Ra"sa"nen
pp. 9095-9098
Picosecond pump-probe photoelectron spectroscopy as a probe of intramolecular
dynamics in S1 para-fluorotoluene
Julia A. Davies, Katharine L. Reid, Michael Towrie, and Pavel Matousek
pp. 9099-9102
Experimental evidence for two thermodynamic length scales in neutralized
polyacrylate gels
Ferenc Horkay, Anne-Marie Hecht, Isabelle Grillo, Peter J. Basser, and
Erik Geissler
pp. 9103-9106
ARTICLES
Theoretical Methods and Algorithms
Nuclear cusp of the virial exchange energy density for spherical atoms
K. D. Sen and Paul Geerlings
pp. 9107-9110
A comparison of some variational formulas for the free energy as applied
to hard-sphere crystals
C. Daniel Barnes and David A. Kofke
pp. 9111-9115
Cross correlation functions Cnm(E) via Lanczos algorithms without
diagonalization
Hans O. Karlsson and Sverker Holmgren
pp. 9116-9123
An analytical model for vibrational non-Born-Oppenheimer induced electron
ejection in molecular anions
Jack Simons
pp. 9124-9132
Statistical angular correlation coefficients of atomic Hartree-Fock orbitals
Toshikatsu Koga and Yoshihisa Kawata
pp. 9133-9137
n-electron valence state perturbation theory: A spinless formulation and an
efficient implementation of the strongly contracted and of the partially
contracted variants
Celestino Angeli, Renzo Cimiraglia, and Jean-Paul Malrieu
pp. 9138-9153
The analog of Koopmans' theorem in spin-density functional theory
O. V. Gritsenko and E. J. Baerends
pp. 9154-9159
The efficient optimization of molecular geometries using redundant internal
coordinates
Vebj?rn Bakken and Trygve Helgaker
pp. 9160-9174
A transferable polarizable electrostatic force field for molecular mechanics
based on the chemical potential equalization principle
Riccardo Chelli and Piero Procacci
pp. 9175-9189
Implementation of generalized valence bond-inspired coupled cluster theories
Troy Van Voorhis and Martin Head-Gordon
pp. 9190-9201
Accurate method for the Brownian dynamics simulation of spherical particles
with hard-body interactions
Theo M. A. O. M. Barenbrug, E. A. J. F. (Frank) Peters, and Jay D. Schieber
pp. 9202-9214
The generalized Douglas-Kroll transformation
Alexander Wolf, Markus Reiher, and Bernd Artur Hess
pp. 9215-9226
An optimized mean first passage time approach for obtaining rates in activated
processes
Tricia D. Shepherd and Rigoberto Hernandez
pp. 9227-9233
Polarization consistent basis sets. III. The importance of diffuse functions
Frank Jensen
pp. 9234-9240
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions,
Scattering, and Photochemistry
The photodissociation of N,N-dimethylformamide: A complete active space self-
consistent field study
Dan Liu, Weihai Fang, Zhenyang Lin, and Xiaoyuan Fu
pp. 9241-9247
Dissociative photoionization of N2O in the region of the N2O+(C 2 [Sigma] +)
state, studied by ion-electron velocity vector correlation
M. Lebech, J. C. Houver, D. Dowek, and R. R. Lucchese
pp. 9248-9257
Dynamics of CO elimination from reactions of yttrium atoms with formaldehyde,
acetaldehyde, and acetone
Jonathan J. Schroden, Maurice Teo, and H. Floyd Davis
pp. 9258-9265
The 212.8-nm photodissociation of formic acid: Degenerate four-wave mixing
spectroscopy of the nascent OH(X 2 [Pi] i) radicals
Keon Woo Lee, Kyoung-Seok Lee, Kyung-Hoon Jung, and Hans-Robert Volpp
pp. 9266-9274
Vibrational predissociation of van der Waals molecules: An internal collision,
angular momentum model
Anthony J. McCaffery and Richard J. Marsh
pp. 9275-9285
Molecular dynamics simulations of structural transitions and phase coexistence
in water pentamers
Wayne B. Bosma and Maria M. Rhodes
pp. 9286-9292
Au [9+] : Rapid isomerization reactions at 140 K
Patrick Weis, Thomas Bierweiler, Elena Vollmer, and Manfred M. Kappes
pp. 9293-9297
Theoretical investigation of the effect of the rare gas matrices on the
vibrational spectra of solvated molecular ions: Cu+CO
O. Bludsky', M. Silhan, and P. Nachtigall
pp. 9298-9305
Zero energy kinetic electron and mass analyzed threshold ionization
spectroscopy of Na·(NH3)n (n = 1, 2, and 4) complexes
Xianzhao Peng and Wei Kong
pp. 9306-9315
Double-resonance spectroscopy of quasi-linear Rydberg states of water
W. L. Glab
pp. 9316-9326
Vibronic structure of CCS in the A~ 3 [Pi] i state studied by laser-induced
fluorescence spectroscopy
Masakazu Nakajima, Yoshihiro Sumiyoshi, and Yasuki Endo
pp. 9327-9338
Born-Oppenheimer breakdown in a combined-isotopomer analysis of the A 1 [Sigma]
[u+] -X 1 [Sigma] [g+] system of Li2
Xuejun Wang, Jenny Magnes, A. Marjatta Lyyra, Amanda J. Ross, Franc,oise Martin,
Peter M. Dove, and Robert J. Le Roy
pp. 9339-9346
Photodissociation of hydrogen iodide in the A-band region 273-288 nm
Sergei Manzhos, Hans-Peter Loock, Bernard L. G. Bakker, and David H. Parker
pp. 9347-9352
1 potential, 2 potentials, 3 potentials-4: Untangling the UV photodissociation
spectra of HI and DI
Robert J. Le Roy, Geoffrey T. Kraemer, and Sergei Manzhos
pp. 9353-9369
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Self-diffusion coefficient of dense fluids from the pair correlation function
Jean-Louis Bretonnet
pp. 9370-9373
Collective molecular rotation in D2O
David P. Shelton
pp. 9374-9382
Thermodynamic consistency in dissipative particle dynamics simulations of
strongly nonideal liquids and liquid mixtures
S. Y. Trofimov, E. L. F. Nies, and M. A. J. Michels
pp. 9383-9394
Rayleigh-Taylor instability of reaction-diffusion acidity fronts
J. Yang, A. D'Onofrio, S. Kalliadasis, and A. De Wit
pp. 9395-9408
Ab initio x-ray scattering of liquid water
Matthias Krack, Alfredo Gambirasio, and Michele Parrinello
pp. 9409-9412
Integral encounter theories of multistage reactions. IV. Account of internal
quantum states of reactants
K. L. Ivanov, N. N. Lukzen, V. A. Morozov, and A. B. Doktorov
pp. 9413-9422
Cage effect for the photodissociation of H2O molecules in argon clusters
embedded inside neon clusters
A. Kanaev, L. Museur, F. Edery, T. Laarmann, and T. Mo"ller
pp. 9423-9429
Surfaces, Interfaces, and Materials
Orientation dependence of fluorescence lifetimes near an interface
M. Kreiter, M. Prummer, B. Hecht, and U. P. Wild
pp. 9430-9433
Exciton-phonon interaction in molecular crystals with noncorrelated couplings
between excited states and lattice vibrations
V. I. Tovstenko and I. V. Sekirin
pp. 9434-9444
Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular
and defective sites of the MgO(001) surface
N. Lopez, J. C. Paniagua, and F. Illas
pp. 9445-9451
A molecular-dynamics simulation study of the switching dynamics of a nematic
liquid crystal under an applied electrical field
Pu Tian, Dmitry Bedrov, Grant D. Smith, Matthew Glaser, and Joseph E. Maclennan
pp. 9452-9459
Electrostatic attraction between ionic reverse micelles with dielectric
discontinuity
Peilong Chen
pp. 9460-9464
Multidimensional spectroscopic probes of single molecule fluctuations
Valeri Barsegov and Shaul Mukamel
pp. 9465-9477
Polymers, Biopolymers, and Complex Systems
A molecular dynamics simulation study of the viscoelastic properties of polymer
nanocomposites
Grant D. Smith, Dmitry Bedrov, Liwei Li, and Oleksiy Byutner
pp. 9478-9489
Analysis of pattern formation and phase separation in the immunological synapse
Yuko Hori, Subhadip Raychaudhuri, and Arup K. Chakraborty
pp. 9491-9501
Density functional model of surfactant mesostructures
P. S. Christopher and David W. Oxtoby
pp. 9502-9509
Determination of the structures of distinct transition state ensembles for a
[beta] -sheet peptide with parallel folding pathways
Rayhan Davis, Christopher M. Dobson, and Michele Vendruscolo
pp. 9510-9517
LETTERS TO THE EDITOR
Notes
Monte Carlo simulation of vapor-liquid binodal of water
S. Yoo and X. C. Zeng
pp. 9518-9519