The Journal of Chemical Physics, 2002, V 117, N 12, September 22.
COMMUNICATIONS
TE Full dimensionality quantum calculations of acetylene/vinylidene
isomerization
AU Shengli Zou and Joel M.Bowman
PP 5507-5510
ARTICLES
Theoretical Methods and Algorithms
TE Complex absorbing potentials in the framework of electron
propagator theory. I. General formalism
AU Robin Santra and Lorenz S.Cederbaum
PP 5511-5521
TE Statistical sampling of semiclassical distributions: Calculating
quantum mechanical effects using Metropolis Monte Carlo
AU Sean X.Sun and William H.Miller
PP 5522-5528
TE From weak to strong interactions: A comprehensive analysis of
the topological and energetic properties of the electron density
distribution involving X-H...F-Y systems
AU Enrique Espinosa, Ibon Alkorta, Jose Elguero, and Elies Molins
PP 5529-5542
TE Failure of density-functional theory and time-dependent
density-functional theory for large extended pi systems
AU Zheng-Li Cai, Karina Sendt, and Jeffrey R.Reimers
PP 5543-5549
TE Relativistic density functional theory using Gaussian basis sets
AU H.M.Quiney and P.Belanzoni
PP 5550-5563
TE Deviations from the Boltzmann distribution in small microcanonical quantum
systems: Two approximate one-particle energy distributions
AU Randall B.Shirts and Michael R.Shirts
PP 5564-5575
TE Direct diabatization of electronic states by the fourfold way.
II. Dynamical correlation and rearrangement processes
AU Hisao Nakamura and Donald G.Truhlar
PP 5576-5593
TE Kramers-Fokker-Planck equation for polyatomic molecules
AU Masataka Nagaoka, Takuya Okamoto, and Yutaka Maruyama
PP 5594-5606
TE Fragment charge difference method for estimating donor-acceptor
electronic coupling: Application to DNA pi-stacks
AU Alexander A.Voityuk and Notker Roesch
PP 5607-5616
TE Combining ab initio and density functional theories with
semiempirical methods
AU Qiang Cui, Hong Guo, and Martin Karplus
PP 5617-5631
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Rubidium-xenon spin exchange and relaxation rates measured at
high pressure and high magnetic field
AU Charles V.Rice and Daniel Raftery
PP 5632-5641
TE Time-dependent quantum wave packet study of the H+DCN-->HD+CN
reaction
AU Wan-Yong Ma, Ke-Li Han, and John Z.H.Zhang
PP 5642-5646
TE The nucleation behavior of supercooled water vapor in helium
AU P.Peeters, J.J.H.Gielis, and M.E.H.van Dongen
PP 5647-5653
TE Reactions of N_{2}(a' ^{1}Sigma_{u}^{-}) with H_{2}, CH_{4}, and
their isotopic variants: Rate constants and the production
yields of H(D) atoms
AU Hironobu Umemoto, Ryoji Ozeki, Masashi Ueda, and Mizuki Oku
PP 5654-5659
TE A connection between quantum critical points and classical
separatracies of electronic states
AU Brian M.Hopkinson, Edgar D.Kwee, and Stephen K.Knudson
PP 5660-5669
TE Fourier transform microwave spectroscopy of the
CH_{2}CP(X~ ^{2}B_{1}) radical
AU H.Ozeki, H.Habara, I.K.Ahmad, S.Saito, and S.Yamamoto
PP 5670-5674
TE Vibrational interactions of acetonitrile: Doubly vibrationally
resonant IR-IR-visible four-wave-mixing spectroscopy
AU Kyungwon Kwak, Sangyob Cha, Minhaeng Cho, and John C.Wright
PP 5675-5687
TE The rotational spectra of oxirane...xenon (^{129}Xe, ^{131}Xe,
^{132}Xe, ^{134}Xe, ^{136}Xe isotopomers): Bond energy and
dynamics of Xe
AU Biagio Velino, Paolo G.Favero, and Walther Caminati
PP 5688-5691
TE The dynamics of formation of HCl products from the reaction of
Cl atoms with methanol, ethanol, and dimethyl ether
AU Svemir Rudic, Craig Murray, Daniela Ascenzi, Helen Anderson,
Jeremy N.Harvey, and Andrew J.Orr-Ewing
PP 5692-5706
TE Classical trajectory calculations for
collision-energy/electron-energy resolved two-dimensional
Penning ionization electron spectra of N_{2}, CO, and CH_{3}CN
with metastable He^{*}(2 ^{3}S) atoms
AU Masakazu Yamazaki, Satoshi Maeda, Naoki Kishimoto, and
Koichi Ohno
PP 5707-5721
TE Photodissociation dynamics of CH_{2}I_{2} molecules in the
ultraviolet range studied by ion imaging
AU Haifeng Xu, Ying Guo, Shilin Liu, Xingxiao Ma, Dongxu Dai, and
Guohe Sha
PP 5722-5729
TE Ab initio, kinetics, and dynamics study of Cl+CH_{4}-->HCl+CH_{3}
AU Diego Troya, Judith Millan, Irene Ban~os, and Miguel Gonzalez
PP 5730-5741
TE Double Rydberg anions: Photoelectron spectroscopy of NH_{4}^{-},
N_{2}H_{7}^{-}, N_{3}H_{10}^{-}, N_{4}H_{13}^{-}, and N_{5}H_{16}^{-}
AU S.-J.Xu, J.M.Nilles, J.H.Hendricks, S.A.Lyapustina, and K.H.Bowen, Jr.
PP 5742-5747
TE A double Rydberg anion with a hydrogen bond and a solvated
double Rydberg anion: Interpretation of the photoelectron
spectrum of N_{2}H_{7}^{-}
AU J.V.Ortiz
PP 5748-5756
TE First principles determination of the photoelectron spectrum of LiH^{-}
AU Daniel T.Chang, K.Reimann, G.Surratt, Gregory I.Gellene,
Ping Lin, and Robert R.Lucchese
PP 5757-5763
TE Laser spectroscopy of LaS: Hyperfine structure in the B
^{2}Sigma^{+}-X ^{2}Sigma^{+} (0,0) band
AU S.G.He, W.S.Tam, J.W-H.Leung, and A.S-C.Cheung
PP 5764-5769
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Exact solution for the geminate ABCD reaction
AU Alexander V.Popov and Noam Agmon
PP 5770-5779
TE Monte Carlo simulation and phase behavior of nonadditive
hard-core mixtures in two dimensions
AU F.Saija and P.V.Giaquinta
PP 5780-5784
TE Contact values of the radial distribution functions of additive
hard-sphere mixtures in d dimensions: A new proposal
AU Andres Santos, Santos B.Yuste, and Mariano Lopez de Haro
PP 5785-5793
TE Effect of CH_{4} addition on excess electron mobility in liquid Kr
AU A.F.Borghesani, M.Folegani, P.L.Frabetti, and L.Piemontese
PP 5794-5801
TE Examination of the viability of the Smoluchowski-Collins-Kimball
model in fluorescence quenching of S_{2}-xanthione
AU Ewa Krystkowiak and Andrzej Maciejewski
PP 5802-5809
TE Potential surfaces and delocalization of excitons in dimers
AU W.J.D.Beenken, M.Dahlbom, P.Kjellberg, and T.Pullerits
PP 5810-5820
TE Phase III of methane: Crystal structure and rotational tunneling
AU M.Prager, W.Press, B.Asmussen, and J.Combet
PP 5821-5826
TE Vibrational spectroscopy of HOD in liquid D_{2}O. I. Vibrational
energy relaxation
AU C.P.Lawrence and J.L.Skinner
PP 5827-5838
TE A second generation multistate empirical valence bond model for
proton transport in aqueous systems
AU Tyler J.F.Day, Alexander V.Soudackov, Martin Cuma,
Udo W.Schmitt, and Gregory A.Voth
PP 5839-5849
Surfaces, Interfaces, and Materials
TE Molecular dynamics simulation of interfacial electrolyte
behaviors in nanoscale cylindrical pores
AU S.T.Cui and H.D.Cochran
PP 5850-5854
TE A scanning tunneling microscopy study of the reaction between
hydrogen and oxygen to form water on Pd(111)
AU T.Mitsui, M.K.Rose, E.Fomin, D.F.Ogletree, and M.Salmeron
PP 5855-5858
TE First-principles study of systematics of high-pressure
elasticity in rare gas solids, Ne, Ar, Kr, and Xe
AU Taku Tsuchiya and Katsuyuki Kawamura
PP 5859-5865
TE Microscopic theory of some thermodynamic properties of the
solid-vapor transition
AU Stanislaw Krukowski
PP 5866-5875
TE Parallel tempering method for reconstructing isotropic and
anisotropic porous media
AU K.Makrodimitris, G.K.Papadopoulos, C.Philippopoulos, and
D.N.Theodorou
PP 5876-5884
TE Reactive and diffractive scattering of H_{2} from Pt(111)
studied using a six-dimensional wave packet method
AU E.Pijper, G.J.Kroes, R.A.Olsen, and E.J.Baerends
PP 5885-5898
TE Director reorientation processes in a monodomain thin nematic
liquid crystal film: A deuterium NMR spectroscopy study
AU G.R.Luckhurst, T.Miyamoto, A.Sugimura, and B.A.Timimi
PP 5899-5907
Polymers, Biopolymers, and Complex Systems
TE Tracer-diffusion in binary colloidal hard-sphere suspensions
AU Haiyan Zhang and Gerhard Naegele
PP 5908-5920
TE Quantitative prediction of optical excitations in conjugated
organic oligomers: A density functional theory study
AU A.Pogantsch, G.Heimel, and E.Zojer
PP 5921-5928
TE ^{1}H, ^{7}Li, and ^{19}F nuclear magnetic resonance and ionic
conductivity studies for liquid electrolytes composed of glymes
and polyetheneglycol dimethyl ethers of
CH_{3}O(CH_{2}CH_{2}O)_{n}CH_{3} (n=3-50) doped with
LiN(SO_{2}CF_{3})_{2}
AU Kikuko Hayamizu, Etsuo Akiba, Toshinori Bando, and Yuichi Aihara
PP 5929-5939
TE Scaling of demixing curves and crossover from critical to
tricritical behavior in polymer solutions
AU J.S.Hager, M.A.Anisimov, J.V.Sengers, and E.E.Gorodetskii
PP 5940-5950