The Journal of Chemical Physics, 2002, V 117, N 19, 15 November.
COMMUNICATIONS
TE Surface reactivity of highly vibrationally excited molecules
prepared by pulsed laser excitation: CH_{4} (2nu_{3}) on Ni(100)
AU Mathieu P.Schmid, Plinio Maroni, Rainer D.Beck, and Thomas R.Rizzo
PP 8603-8606
ARTICLES
Theoretical Methods and Algorithms
TE A new method of molecular dynamic computer simulation at
constant temperature and pressure
AU A.I.Landau
PP 8607-8612
TE A quantum symmetry preserving semiclassical method
AU Dmitri Babikov, Robert B.Walker, and Russell T Pack
PP 8613-8622
TE Coupled-cluster Raman intensities: Assessment and comparison
with multiconfiguration and density functional methods
AU Johannes Neugebauer, Markus Reiher, and Bernd A.Hess
PP 8623-8633
TE Ito diffusions on hypersurfaces with application to the
Schwarz-P surface and nuclear magnetic resonance theory
AU P.Hakansson, L.Persson, and P.-O.Westlund
PP 8634-8643
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Spectroscopy of the low-lying states of the group III-V diatomics,
AlP, GaP, InP, and GaAs via anion photodetachment spectroscopy
AU Harry Gomez, Travis R.Taylor, Yuexing Zhao, and Daniel M.Neumark
PP 8644-8656
TE Photodissociation and ab initio studies of Mg^{+}(NH_{3})_{n},
n=1-4: Electronic structure and photoinduced reaction
AU Shinji Yoshida, Kota Daigoku, Nobuhiro Okai, Akihiro Takahata,
Akiyoshi Sabu, Kenro Hashimoto, and Kiyokazu Fuke
PP 8657-8669
TE Symmetry properties of electronically excited states of
nitroaromatic compounds
AU James E.Abbott, Xianzhao Peng, and Wei Kong
PP 8670-8675
TE State-to-state ArHBr photodissociation quantum dynamics
AU Bruno Lepetit and Didier Lemoine
PP 8676-8685
TE Laser-induced dispersed vibration-rotation fluorescence of
acetylene: Spectra of ortho and para forms and partial trapping
of vibrational energy
AU Markus Metsaelae, Shengfu Yang, Olavi Vaittinen, and Lauri Halonen
PP 8686-8693
TE Ab initio molecular dynamics: Propagating the density matrix
with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics
AU H.Bernhard Schlegel, Srinivasan S.Iyengar, Xiaosong Li,
John M.Millam, Gregory A.Voth, Gustavo E.Scuseria, and Michael J.Frisch
PP 8694-8704
TE The d ^{1}Pi_{g}(v=1) Rydberg state of O_{2}: Optical-optical
double-resonance and Huggins-band ozone-photolysis,
resonance-enhanced multiphoton-ionization studies with a
b ^{1}Sigma_{g}^{+}(v=0)-state platform
AU P.O'Keeffe, T.Ridley, H.A.Sheard, K.P.Lawley, R.J.Donovan, and
B.R.Lewis
PP 8705-8709
TE Determination of a flexible (12D) water dimer potential via
direct inversion of spectroscopic data
AU Claude Leforestier, Fabien Gatti, Raymond S.Fellers, and
Richard J.Saykally
PP 8710-8722
TE Fourier moment analysis of velocity-map ion images
AU Mark J.Bass, Mark Brouard, Andrew P.Clark, and Claire Vallance
PP 8723-8735
TE Theoretical rate constants for the OH+CO-->H+CO_{2} reaction
using variational transition state theory on analytical
potential energy surfaces
AU Rosendo Valero and Geert-Jan Kroes
PP 8736-8744
TE Selectivity of the alpha and beta bond fissions for bromoacetyl
chloride upon n-->pi^{*} excitation: A combined complete-active-space
self-consistent field and multireference configuration interaction study
AU Wan-Jian Ding, Wei-Hai Fang, Ruo-Zhuang Liu, and De-Cai Fang
PP 8745-8753
TE Photodissociation spectroscopy of stored CH^{+} ions: Detection,
assignment, and close-coupled modeling of near-threshold Feshbach resonances
AU Ulrich Hechtfischer, Carl J.Williams, Michael Lange,
Joachim Linkemann, Dirk Schwalm, Roland Wester, Andreas Wolf,
and Daniel Zajfman
PP 8754-8777
TE Anharmonic effects on the transition state theory rate constant
AU Alan D.Isaacson
PP 8778-8786
TE Two-photon photodissociation of NO through Rydberg levels in the
265-278 nm region: Spectra and photofragment angular distributions
AU B.R.Cosofret, H.M.Lambert, and P.L.Houston
PP 8787-8799
TE Zero-electron-kinetic-energy photoelectron spectroscopy of
transition-metal-ether complexes: Y-O(CH_{3})_{2},
Y-O(CD_{3})_{2}, Y-[O(CH_{3})_{2}]_{2}, and Y-[O(CD_{3})_{2}]_{2}
AU Gretchen K.Rothschopf, Shenggang Li, and Dong-Sheng Yang
PP 8800-8804
TE Anisole-(H_{2}O)_{n} (n=1-3) complexes: An experimental and
theoretical investigation of the modulation of optimal structures, binding
energies, and vibrational spectra in both the ground and first excited states
AU B.Reimann, K.Buchhold, H.-D.Barth, B.Brutschy, P.Tarakeshwar,
and Kwang S.Kim
PP 8805-8822
TE Bifurcation tunneling dynamics in the water trimer
AU Frank N.Keutsch, Richard J.Saykally, and David J.Wales
PP 8823-8835
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Isotopic krypton mixtures revisited: Vapor pressure isotope effects
AU J.N.Canongia Lopes, L.P.N.Rebelo, and Jacob Bigeleisen
PP 8836-8841
TE Diffusion-controlled reactions in an inhomogeneous medium:
Intermediate and high concentration of reagents
AU M.C.Bujan-Nun~ez and M.A.Lopez-Quintela
PP 8842-8846
TE Vibrational spectroscopy of HOD in liquid D_{2}O. II. Infrared
line shapes and vibrational Stokes shift
AU C.P.Lawrence and J.L.Skinner
PP 8847-8854
TE Femtosecond electron ejection in liquid acetonitrile: Evidence
for cavity electrons and solvent anions
AU Chungeng Xia, Jorge Peon, and Bern Kohler
PP 8855-8866
TE Host-guest charge transfer states: CN doped Kr and Xe
AU S.L.Fiedler, Kari Vaskonen, Jussi Ahokas, Henrik Kunttu,
Jussi Eloranta, and V.A.Apkarian
PP 8867-8878
TE Anisotropic lattice models of electrolytes
AU Vladimir Kobelev and Anatoly B.Kolomeisky
PP 8879-8885
TE Kinetic theory for dilute dipolar systems
AU Scott D.Bembenek and Grzegorz Szamel
PP 8886-8891
TE An examination of the five-site potential (TIP5P) for water
AU Martin Lisal, Jiri Kolafa, and Ivo Nezbeda
PP 8892-8897
TE An ab initio parametrized interatomic force field for silica
AU P.Tangney and S.Scandolo
PP 8898-8904
TE The correlation time of mesoscopic chemical clocks
AU Pierre Gaspard
PP 8905-8916
TE Relaxation of the C-H stretching fundamental vibrations of
CHI_{3}, CH_{2}I_{2}, and CH_{3}I in solution
AU Max M.Heckscher, Leonid Sheps, Dieter Bingemann, and F.Fleming Crim
PP 8917-8925
TE Square water in an electric field
AU M.Girardi and W.Figueiredo
PP 8926-8932
TE Structure of nonuniform fluid mixtures: A self-consistent
density-functional approach
AU Chandra N.Patra and Swapan K.Ghosh
PP 8933-8937
Surfaces, Interfaces, and Materials
TE Structure of electric double layers: A self-consistent
weighted-density-functional approach
AU Chandra N.Patra and Swapan K.Ghosh
PP 8938-8943
TE Relaxation dynamics in photoexcited GaSe nanoparticles
AU V.Chikan and D.F.Kelley
PP 8944-8952
TE Radiation-induced damage in x-ray spectroscopy of CdS
nanoclusters
AU Herwig Doellefeld, Colm McGinley, Samir Almousalami,
Thomas Moeller, Horst Weller, and Alexander Eychmueller
PP 8953-8958
TE Hardness of metals from electron transfer reactions at electrode
surfaces
AU S.Harinipriya and M.V.Sangaranarayanan
PP 8959-8965
TE Finite-size and surface effects on the glass transition of
liquid toluene confined in cylindrical mesopores
AU Denis Morineau, Yongde Xia, and Christiane Alba-Simionesco
PP 8966-8972
Polymers, Biopolymers, and Complex Systems
TE Properties of polyelectrolyte chains from analysis of angular
correlation functions
AU Luigi Cannavacciuolo and Jan Skov Pedersen
PP 8973-8982
TE The role of sidechain packing and native contact interactions in
folding: Discontinuous molecular dynamics folding simulations of
an all-atom Go-bar model of fragment B of Staphylococcal protein A
AU Apichart Linhananta and Yaoqi Zhou
PP 8983-8995
TE Line-narrowed fluorescence spectra of phenanthrene and perylene
in polymers: Chromophore, polymer, and vibrational state
dependence of coupling to matrix phonons
AU Nina Verdal and Anne Myers Kelley
PP 8996-9008
TE Phase diagram of dilute polyelectrolytes: Collapse and
redissolution by association of counterions and co-ions
AU Francisco J.Solis
PP 9009-9015
TE Orientational ordering and disordering of a simple dipolar fluid
under shear flow
AU J.Liam McWhirter and G.N.Patey
PP 9016-9027
TE Single chain elasticity and thermoelasticity of polyethylene
AU John T.Titantah, Carlo Pierleoni, and Jean-Paul Ryckaert
PP 9028-9036
TE Molecular weight distributions of polydisperse polymers in
coexisting liquid phases
AU R.Saurabh Shresth, R.Christopher McDonald, and Sandra C.Greer
PP 9037-9049
TE Conformations of dendrimers in dilute solution
AU Edward G.Timoshenko, Yuri A.Kuznetsov, and Ronan Connolly
PP 9050-9062
TE Determination of critical length scales and the limit of
metastability in phase separating polymer blends
AU A.A.Lefebvre, J.H.Lee, N.P.Balsara, and C.Vaidyanathan
PP 9063-9073
TE Fluctuation mediated phase separation in polymer blends near the
limit of metastability
AU A.A.Lefebvre, J.H.Lee, N.P.Balsara, and C.Vaidyanathan
PP 9074-9083
LETTERS TO THE EDITOR
Errata
TE Erratum: "Equation of state for thermodynamic properties of
chain fluids near-to and far-from the vapor-liquid critical
region" [J. Chem. Phys., v.111, 5964 (1999)]
AU Jianwen Jiang and John M.Prausnitz
PP 9084