The Journal of Chemical Physics, 2002, V 117, N 2, July 8

COMMUNICATIONS

TE Evolution of populations in a multi-collision environment:
Towards a quantum state resolved model of dis-equilibrium
AU Richard J.Marsh and Anthony J.McCaffery
PP 503-506

ARTICLES
Theoretical Methods and Algorithms

TE Kinetics of reversible diffusion influenced reactions: The
self-consistent relaxation time approximation
AU Irina V.Gopich and Attila Szabo
PP 507-517

TE Theoretical investigations of I=5/2 quadrupolar spin dynamics in
the sudden-passage regime
AU Jamie D.Walls, Kwang Hun Lim, John W.Logan, Jeffry T.Urban,
Alexej Jerschow, and Alexander Pines
PP 518-532

TE Analysis of the molecular density: STO densities
AU J.Fernandez Rico, R.Lopez, I.Ema, and G.Ramirez
PP 533-540

TE Electrostatics on particles: Phenomenological and orientational
density functional theory approach
AU Tap HaDuong, Sebastien Phan, Massimo Marchi, and Daniel Borgis
PP 541-556

TE On a debate over the simulation and mapping of physical clusters
in small cells
AU Howard Reiss, Yuri Djikaev, and Richard K.Bowles
PP 557-566

TE Calculating electron current in a tight-binding model of a
field-driven molecular wire: Application to xylyl-dithiol
AU Alexander Tikhonov, Rob D.Coalson, and Yuri Dahnovsky
PP 567-580

TE Chiroptical properties from time-dependent density functional
theory. II. Optical rotations of small to medium sized organic molecules
AU Jochen Autschbach, Serguei Patchkovskii, Tom Ziegler,
Stan J.A.van Gisbergen, and Evert Jan Baerends
PP 581-592

TE Flexible transition state theory for a variable reaction
coordinate: Derivation of canonical and microcanonical forms
with angular momentum conservation
AU Struan H.Robertson, David M.Wardlaw, and Albert F.Wagner
PP 593-605

Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry

TE Structural and electronic properties of Ge_{n}^{m-} and
KGe_{n}^{-} Zintl anions (n=3-10;m=2-4) from density functional theory
AU Si-Dian Li, Qiao-Ling Guo, Xiu-Feng Zhao, Hai-Shun Wu, and Zhi-Hao Jin
PP 606-614

TE The N_{2}-N_{2} system: An experimental potential energy surface
and calculated rotovibrational levels of the molecular nitrogen dimer
AU V.Aquilanti, M.Bartolomei, D.Cappelletti, E.Carmona-Novillo, and F.Pirani
PP 615-627

TE The lowest 1(^{3}P_{J}) and 2(^{3}P_{2}) ion-pair states of ClF:
Nonadiabatic effects and emission spectra
AU Daria B.Kokh, Aleksey B.Alekseyev, Yan Li, and Robert J.Buenker
PP 628-635

TE Femtosecond laser pulse control of electron transfer processes
AU Toma[ess with caron] Mancal, Ulrich Kleinekathoefer, and Volkhard May
PP 636-646

TE Free radicals in superfluid liquid helium nanodroplets: A
pyrolysis source for the production of propargyl radical
AU Jochen Kuepper, Jeremy M.Merritt, and Roger E.Miller
PP 647-652

TE Velocity map imaging of ion-molecule reaction products:
Co^{+}(^{3}F_{4})+isobutane
AU Emily L.Reichert, Gert Thurau, and James C.Weisshaar
PP 653-665

TE Vibrational energy levels of methyl cation
AU Hua-Gen Yu and Trevor J.Sears
PP 666-669

TE New analytical (^{2}A',^{4}A') surfaces and theoretical rate
constants for the N(^{4}S)+O_{2} reaction
AU R.Sayos, Carolina Oliva, and Miguel Gonzalez
PP 670-679

TE The lowest doublet and quartet potential energy surfaces
involved in the N(^{4}S)+O_{2} reaction. II. Ab initio study of
the C_{2v}-symmetry insertion mechanism
AU Miguel Gonzalez, Carolina Oliva, and R.Sayos
PP 680-692

TE Observation and analysis of the infrared spectra of O_{2}-HF
near 3950 cm^{-1} and O_{2}-DF near 2900 cm^{-1}
AU Wafaa M.Fawzy, Christopher M.Lovejoy, David J.Nesbitt, and Jon T.Hougen
PP 693-705

TE Structure, electronic properties, and vibrational spectra of the
water octamer with an extra electron: Ab initio study
AU Han Myoung Lee and Kwang S.Kim
PP 706-708

TE Cluster nucleation effects in CO(Ar)_{n}: A stochastic analysis
AU F.Paesani and F.A.Gianturco
PP 709-718

Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation

TE Vibrational excitation and energy redistribution after ultrafast
internal conversion in 4-nitroaniline
AU V.Kozich, W.Werncke, J.Dreyer, K.-W.Brzezinka, M.Rini,
A.Kummrow, and T.Elsaesser
PP 719-726

TE Cumulative reaction probability by constrained dynamics: H
transfer in HCN, H_{2}CO, and H_{3}CO
AU E.Baloietcha, B.Lasorne, D.Lauvergnat, G.Dive, Y.Justum,
and M.Desouter-Lecomte
PP 727-739

TE Amide I vibrational modes in glycine dipeptide analog: Ab initio
calculation studies
AU Sangyob Cha, Sihyun Ham, and Minhaeng Cho
PP 740-750

TE pi-hydrogen bonding between water and aromatic hydrocarbons at
high temperatures and pressures
AU Seiya Furutaka and Shun-ichi Ikawa
PP 751-755

TE Scaling for mixtures of hard ions and dipoles in the mean
spherical approximation
AU L.Blum
PP 756-765

TE Time-resolved scavenging and recombination dynamics from I:e^{-}
caged pairs
AU Jeremiah A.Kloepfer, Victor H.Vilchiz, Victor A.Lenchenkov,
Xiyi Chen, and Stephen E.Bradforth
PP 766-778

TE Right and wrong near critical endpoints
AU Michael E.Fisher and Young C.Kim
PP 779-787

Surfaces, Interfaces, and Materials

TE Electronic structure of solid nitromethane: Effects of high
pressure and molecular vacancies
AU Dionisios Margetis, Efthimios Kaxiras, Marcus Elstner,
Th.Frauenheim, and M.Riad Manaa
PP 788-799

TE Adsorption of water on the BaF_{2}(111) surface
AU David R.Nutt and Anthony J.Stone
PP 800-807

TE Transport diffusion of liquid water and methanol through membranes
AU Qinxin Zhang, Jie Zheng, Abhijit Shevade, Luzheng Zhang,
Stevin H.Gehrke, Grant S.Heffelfinger, and Shaoyi Jiang
PP 808-818

TE Origin and consequences of aromatic back-bonding at a transition
metal surface: Benzyne on Ir
AU S.Yamagishi, S.J.Jenkins, and D.A.King
PP 819-824

TE Structure and energetics of alkanethiol adsorption on the
Au(111) surface
AU Yashar Yourdshahyan and Andrew M.Rappe
PP 825-833

TE Angular and energy distributions of D_{2} molecules desorbing
from sulfur and oxygen modified V(111) surfaces
AU Christian Eibl and Adolf Winkler
PP 834-841

TE Excited-state dynamics of alizarin-sensitized TiO_{2}
nanoparticles from resonance Raman spectroscopy
AU Lian C.T.Shoute and Glen R.Loppnow
PP 842-850

TE What can a scanning tunneling microscope image do for the
insulating alkanethiol molecules on Au(111) substrates?
AU Changgan Zeng, Bin Li, Bing Wang, Haiqian Wang, Kedong Wang,
Jinlong Yang, J.G.Hou, and Qingshi Zhu
PP 851-856

TE Quasielastic neutron scattering of propylene glycol and its
7-mer confined in clay
AU J.Swenson and W.S.Howells
PP 857-865

TE Influence of protective layers on the blinking of fluorescent
single molecules observed by confocal microscopy and scanning
near field optical microscopy
AU F.Vargas, O.Hollricher, O.Marti, G.de Schaetzen, and G.Tarrach
PP 866-871

TE Ab initio molecular dynamics simulation of the H/InP(100)-water
interface
AU Narayanan Gayathri, Sergei Izvekov, and Gregory A.Voth
PP 872-884

TE A vibrational spectroscopic investigation of the CO+O_{2}
reaction on Pt
AU J.H.Miners, S.Cerasari, V.Efstathiou, M.Kim, and D.P.Woodruff
PP 885-896

TE Effect of polydispersity on Brownian-particle trapping by clusters of traps
AU Yurii A.Makhnovskii, Sheh-Yi Sheu, Dah-Yen Yang, and Sheng Hsien Lin
PP 897-901

TE Crossover between strong- and weak-field critical adsorption and
the determination of the universal exponent eta_{_|_}
AU B.Nickel, F.Schlesener, W.Donner, H.Dosch, and C.Detlefs
PP 902-908

TE Excited-state absorption of Cr^{3+} in Cs_{2}NaScCl_{6}
AU Oliver S.Wenger, Hans U.Guedel, and Stefan Kueck
PP 909-913

Polymers, Biopolymers, and Complex Systems

TE Corrections to scaling in the hydrodynamic properties of dilute
polymer solutions
AU Burkhard Duenweg, Dirk Reith, Martin Steinhauser, and Kurt Kremer
PP 914-924

TE Time and length scales of polymer melts studied by
coarse-grained molecular dynamics simulations
AU J.T.Padding and W.J.Briels
PP 925-943

TE The effect of position along the chain on the dynamic properties
of hard chain segments
AU Julie A.McCormick, Carol K.Hall, and Saad A.Khan
PP 944-957