The Journal of Chemical Physics, 2002, V 117, N 9, September 1.


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