The Journal of Chemical Physics, 2002, V 117, N 9, September 1.
ARTICLES
Theoretical Methods and Algorithms
TE The use of distributed partial wave basis for accurate
atom-molecule statistical distributions
AU Ayako Furuhama and Seiichiro Ten-no
PP 4087-4094
TE Self-consistent solution of Dyson's equation up to second order
for open-shell atomic systems
AU K.Peirs, D.Van Neck, and M.Waroquier
PP 4095-4105
TE Multiconfigurational nuclear-electronic orbital approach:
Incorporation of nuclear quantum effects in electronic structure calculations
AU Simon P.Webb, Tzvetelin Iordanov, and Sharon Hammes-Schiffer
PP 4106-4118
TE Application of the local self-consistent-field method to
core-ionized and core-excited molecules, polymers, and proteins:
True orthogonality between ground and excited states
AU Nicolas Ferre and Xavier Assfeld
PP 4119-4125
TE Partial optimization of molecular geometry in normal coordinates
and use as a tool for simulation of vibrational spectra
AU Petr Bour and Timothy A.Keiderling
PP 4126-4132
TE Explication and revision of generalized Van Vleck perturbation
theory for molecular electronic structure
AU Yuriy G.Khait, Jie Song, and Mark R.Hoffmann
PP 4133-4145
TE Time-dependent density-functional theory investigation of the
formation of the charge transfer excited state for a series of
aromatic donor-acceptor systems. Part I
AU Christine Jamorski Joedicke and Hans Peter Luethi
PP 4146-4156
TE Time-dependent density-functional theory investigation of the
formation of the charge transfer excited state for a series of
aromatic donor-acceptor systems. Part II
AU Christine Jamorski Joedicke and Hans Peter Luethi
PP 4157-4167
TE Analyzing intramolecular vibrational energy redistribution via
the overlap intensity-level velocity correlator
AU Srihari Keshavamurthy, Nicholas R.Cerruti, and Steven Tomsovic
PP 4168-4177
TE Solution to Michaelis-Menten enzyme kinetic equation via
undetermined gauge functions: Resolving the nonlinearity of
Lineweaver-Burk plot
AU R.Murugan
PP 4178-4183
TE Constant-pH molecular dynamics using stochastic titration
AU Antonio M.Baptista, Vitor H.Teixeira, and Claudio M.Soares
PP 4184-4200
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Classical trajectory and statistical adiabatic channel study of
the dynamics of capture and unimolecular bond fission. VI.
Properties of transitional modes and specific rate constants k(E,J)
AU A.I.Maergoiz, E.E.Nikitin, J.Troe, and V.G.Ushakov
PP 4201-4213
TE Competing dissociation channels in the photolysis of S_{2}Cl_{2} at 235 nm
AU Tina S.Einfeld, Christof Maul, Karl-Heinz Gericke, and Alexei Chichinin
PP 4214-4219
TE Frontside versus backside reactivity in electron transfer to
oriented tert butyl bromide and methyl bromide
AU Philip R.Brooks and Sean A.Harris
PP 4220-4232
TE Ab initio study of the A ^{2}Pi-X ^{2}Pi electronic transition
in HCCS
AU M.Peric, Lj.Stevanovic, and S.Jerosimic
PP 4233-4244
TE Experimental and ab initio investigation of the O-H overtone
vibration in ethanol
AU Jason D.Weibel, Charles F.Jackels, and Robert L.Swofford
PP 4245-4254
TE State-to-state photodissociation of OCS (nu_{2}=0,1|JlM). I. The
angular recoil distribution of CO (X ^{1}Sigma^{+};v=0|J)
AU Alrik J.van den Brom, T.Peter Rakitzis, Jeroen van Heyst,
Theofanis N.Kitsopoulos, Sebastian R.Jezowski, and Maurice H.M.Janssen
PP 4255-4263
TE Assignment of the first five electronic states of Ar_{2}^{+}
from the rotational fine structure of pulsed-field-ionization
zero-kinetic-energy photoelectron spectra
AU P.Rupper and F.Merkt
PP 4264-4281
TE Vibrational relaxation in clusters: Energy transfer in
I_{2}^{-}(CO_{2})_{4} excited by femtosecond stimulated emission pumping
AU Alison V.Davis, Roland Wester, Arthur E.Bragg, and Daniel M.Neumark
PP 4282-4292
TE Quantitative spectral analysis of HCl and DCl in 120-220 nm:
Effects of singlet-triplet mixing
AU Bing-Ming Cheng, Chao-Yu Chung, Mohammed Bahou, Yuan-Pern Lee, and L.C.Lee
PP 4293-4298
TE Charge transfer reactions between chiral Rydberg atoms and
chiral molecules
AU N.I.Hammer, F.Gao, R.M.Pagni, and R.N.Compton
PP 4299-4305
TE Experimental and theoretical studies on Rydberg states of
CH_{2}CO in the region 120-220 nm
AU Su-Yu Chiang, Mohammed Bahou, Yu-Jong Wu, and Yuan-Pern Lee
PP 4306-4316
TE Fragmentation of small tin cluster ions (Sn_{x}^{+}: x=4-20) in
the low-energy collisions with a highly oriented pyrolytic
graphite surface
AU Yutaka Tai, Junichi Murakami, Chiranjib Majumder, Vijay Kumar,
Hiroshi Mizuseki, and Yoshiyuki Kawazoe
PP 4317-4322
TE Photoelectron spectroscopy of HCCN^{-} and HCNC^{-} reveals the
quasilinear triplet carbenes, HCCN and HCNC
AU Mark R.Nimlos, Gustavo Davico, C.Michael Geise, Paul G.Wenthold,
W.Carl Lineberger, Stephen J.Blanksby, Christopher M.Hadad,
George A.Petersson, and G.Barney Ellison
PP 4323-4339
TE A physical explanation of the ground state crossover in the
Hrect-product]h Jahn-Teller effect
AU Victor Z.Polinger, Ruiwang Huang, Janette L.Dunn, and Colin A.Bates
PP 4340-4347
TE Total cross sections and molecular frame photoelectron angular
distributions in the N 1s photoionization of N_{2}: An
investigation of electron correlation effects
AU Ping Lin and Robert R.Lucchese
PP 4348-4360
TE Theoretical study of the photoelectron spectrum of NO_{3} and
the excited states of NO_{3}^{+}. I. Electronic spectrum
AU Wolfgang Eisfeld and Keiji Morokuma
PP 4361-4370
TE Metastable dissociation of the zirconium Met-Car, Zr_{8}C_{12},
and connections to the production of the delayed atomic ion
AU J.R.Stairs, K.M.Davis, and A.W.Castleman, Jr.
PP 4371-4375
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Three-dimensional simulations of reversible bimolecular
reactions. II. The excited-state target problem with different lifetimes
AU Alexander V.Popov and Noam Agmon
PP 4376-4385
TE Theory of the thermal conductivity of molecular liquids:
Nitrogen and carbon dioxide
AU Kyunil Rah and Byung Chan Eu
PP 4386-4398
TE Orientation-dependent density fingering in an acidity front
AU Dezso Horvath, Tamas Bansagi, Jr., and Agota Toth
PP 4399-4402
TE Ab initio molecular dynamics study of proton mobility in liquid
methanol
AU Joseph A.Morrone and Mark E.Tuckerman
PP 4403-4413
TE Dynamics of glass-forming liquids. VI. Dielectric relaxation
study of neat decahydro-naphthalene
AU Kalyan Duvvuri and Ranko Richert
PP 4414-4418
TE Pressure studies of the photodimerization of oriented anthracene
pairs in a dianthracene crystal: Fast tunneling of a heavy particle
AU I.Y.Chan, Huzeifa Ismail, B.Prass, and D.Stehlik
PP 4419-4427
TE Photophysical studies of mixed furan, pyrrole, and
thiophene-containing oligomers with three and five rings
AU J.Seixas de Melo, Fausto Elisei, and Ralph S.Becker
PP 4428-4435
TE Vibrational emissions of ^{13}CO_{2} trapped in rare gas
matrices: Kinetic model for the intramolecular relaxation
AU H.Chabbi, B.Gauthier-Roy, A.-M.Vasserot, and L.Abouaf-Marguin
PP 4436-4447
TE Thermalization range distributions for photoelectrons injected
into dielectric liquids
AU J.P.Guelfucci, M.Terrissol, and J.K.Baird
PP 4448-4461
TE Thermodynamic and structural properties of a sticky hard-sphere
heteronuclear dimer fluid
AU Ning Wu, S.S.Feng, and Y.C.Chiew
PP 4462-4472
Surfaces, Interfaces, and Materials
TE Modeling triangular titration fronts in the O_{2}+H_{2} reaction
on a catalytic Rh(111) surface
AU Michael Monine, Len Pismen, Markus Baer, and Michal Or-Guil
PP 4473-4478
TE Ion desorption induced by core-level excitation of
H_{2}O/Si(100): Evidence of desorption due to the multielectron
excitation/decay
AU S.Tanaka, K.Mase, S.Nagaoka, M.Nagasono, and M.Kamada
PP 4479-4488
TE Theory of electron stimulated desorption and dissociation of CO
at transition metals
AU Cecile Corriol, George R.Darling, Stephen Holloway, Wilhelm Brenig,
Ivan Andrianov, Tillmann Klamroth, and Peter Saalfrank
PP 4489-4498
TE Monte Carlo wave packet study of negative ion mediated
vibrationally inelastic scattering of NO from the metal surface
AU Shenmin Li and Hua Guo
PP 4499-4508
TE Structure of the (001) surface of gamma alumina
AU Amrendra Vijay, Greg Mills, and Horia Metiu
PP 4509-4516
TE Exciton interactions in oligophenyl nanoaggregates and single crystals
AU S.Blumstengel, F.Meinardi, P.Spearman, A.Borghesi, R.Tubino, and G.Chirico
PP 4517-4525
TE Phase diagrams of heteronuclear dimers adsorbed on a square lattice
AU W.Rzysko and M.Borowko
PP 4526-4531
TE Vibrational relaxation at water surfaces
AU John Vieceli, Ilya Chorny, and Ilan Benjamin
PP 4532-4541
TE Influence of cluster shape upon its growth in a two-dimensional
Ising model
AU Gersh O.Berim and Eli Ruckenstein
PP 4542-4549
Polymers, Biopolymers, and Complex Systems
TE Evaluation of the viscoelastic properties of a nematic dimer by
cone-and-plate rheo-nuclear magnetic resonance spectroscopy and comparison
with Leslie-Ericksen theory
AU Michail Lukaschek, Gerd Kothe, Claudia Schmidt,
Alexandre E.Gomes, and Antonino Polimeno
PP 4550-4556
TE Turbidity measurements and amplitude scaling of critical
solutions of polystyrene in methylcyclohexane
AU C.-S.Zhou, X.-Q.An, K.-Q.Xia, X.-L.Yin, and W.-G.Shen
PP 4557-4563
TE Gaussian ellipsoid model for confined polymer systems
AU Frank Eurich, Philipp Maass, and Joerg Baschnagel
PP 4564-4577
TE A partially incoherent rate theory of long-range charge transfer
in deoxyribose nucleic acid
AU HouYu Zhang, Xin-Qi Li, Ping Han, Xiang Yang Yu, and YiJing Yan
PP 4578-4584
TE Dynamics of aroclor and its modification by dissolved polystyrene
AU R.Casalini, P.G.Santangelo, and C.M.Roland
PP 4585-4590
TE Rate of intramolecular contact formation in peptides: The loop
length dependence
AU Zhisong Wang and Dmitrii E.Makarov
PP 4591-4593
TE Solvent effects on conformational dynamics of proteins:
Cytochrome c in a dried trehalose film
AU V.V.Ponkratov, J.Friedrich, and J.M.Vanderkooi
PP 4594-4601
TE Statistical mechanical refinement of protein structure
prediction schemes: Cumulant expansion approach
AU Michael P.Eastwood, Corey Hardin, Zaida Luthey-Schulten, and Peter G.Wolynes
PP 4602-4615