The Journal of Chemical Physics, 2002, V 117, N 14, October 8.


Theoretical Methods and Algorithms
TE Self-consistent nonperturbative theory: Application to a two-dimensional square-well system AU J.Serrano-Illan, L.Mederos, G.Navascues, and E.Velasco PP 6389-6401 TE Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results AU A.B.Trofimov, G.Stelter, and J.Schirmer PP 6402-6410 TE Perturbation theory of the electron correlation cusp based on a partitioning of the electron-electron interaction into long- and short-range components AU Ioana Sirbu and Harry F.King PP 6411-6416 TE Ab initio study of magnetochiral birefringence AU Sonia Coriani, Magdalena Pecul, Antonio Rizzo, Poul Jorgensen, and Michal Jaszunski PP 6417-6428
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Quantum optimal control of unbounded molecular dynamics: Application to NaI predissociation AU Kazuyuki Nakagami, Yukiyoshi Ohtsuki, and Yuichi Fujimura PP 6429-6438 TE Ab initio predictions of the spectroscopic parameters of the silicon halomethylidyne (Si==C-X; X=F,Cl,Br) free radicals AU Corey J.Evans and Dennis J.Clouthier PP 6439-6445 TE Spectroscopic detection of the SiCCl free radical AU Tony C.Smith, Corey J.Evans, and Dennis J.Clouthier PP 6446-6449 TE Electron-impact ionization of the methyl halides AU R.Rejoub, B.G.Lindsay, and R.F.Stebbings PP 6450-6454 TE State-to-state differential cross sections for spin-multiplet-changing collisions of NO(X ^{2}Pi_{1/2}) with argon AU Michael S.Elioff and David W.Chandler PP 6455-6462 TE Discrimination of hydrogen-bonded complexes with axial chirality AU Ibon Alkorta and Jose Elguero PP 6463-6468 TE Time-dependent wave packet dynamics of the H+HLi reactive scattering AU R.Padmanaban and S.Mahapatra PP 6469-6477 TE Exploring the OH+CO-->H+CO_{2} potential surface via dissociative photodetachment of (HOCO)^{-} AU Todd G.Clements, Robert E.Continetti, and Joseph S.Francisco PP 6478-6488 TE Symmetry analysis of internal rotation AU Viktor Szalay, Attila G.Csaszar, and Maria L.Senent PP 6489-6492 TE Gas phase infrared spectroscopy of cluster anions as a function of size: The effect of solvation on hydrogen-bonding in Br^{-}-(HBr)_{1,2,3} clusters AU Nicholas L.Pivonka, Cristina Kaposta, Gert von Helden, Gerard Meijer, Ludger Woeste, Daniel M.Neumark, and Knut R.Asmis PP 6493-6499 TE Femtosecond velocity map imaging of concerted photodynamics in CF_{2}I_{2} AU Wim G.Roeterdink and Maurice H.M.Janssen PP 6500-6510 TE Disclosing rovibrational couplings and overlaps from irregularities in action spectra: Photodissociation of the 4nu_{CH} rovibrational manifold of C_{2}H_{2} AU Xinzhi Sheng, Yuval Ganot, Salman Rosenwaks, and Ilana Bar PP 6511-6518 TE Theoretical investigation on the N+SF_{2}-->NS^{+} reaction involving resonance-enhanced multiphoton ionization process AU Ya-Jun Liu, Ming-Bao Huang, Xiao-Guo Zhou, Quan-Xin Li, and Shu-Qin Yu PP 6519-6523 TE A core-level photoionization study of furan AU E.E.Rennie, U.Hergenhahn, O.Kugeler, A.Ruedel, S.Marburger, and A.M.Bradshaw PP 6524-6532 TE Ionized and excited states of ferrocene: Symmetry adapted cluster-configuration-interaction study AU Kazuya Ishimura, Masahiko Hada, and Hiroshi Nakatsuji PP 6533-6537 TE High-resolution infrared spectra of the C-H asymmetric stretch vibration of jet-cooled methoxy radical (CH_{3}O) AU Jia-xiang Han, Yu.G.Utkin, Hong-bing Chen, L.A.Burns, and R.F.Curl PP 6538-6545 TE Nonresonant two-photon mass analyzed threshold ionization and zero kinetic energy photoelectron investigation of the X~ ^{2}B_{1} ground state of CH_{2}CO^{+} and CD_{2}CO^{+} AU Shiliang Wang, Yujun Shi, Zygmunt J.Jakubek, Michael Barnett, Benoit Simard, Klaus Mueller-Dethlefs, Ching-Ping Liu, and Yuan-Pern Lee PP 6546-6555 TE Semiclassical calculation of collisional dissociation cross sections for N+N_{2} AU Catherine Tully and Robert E.Johnson PP 6556-6561 TE Rovibrational structure of the Ar-CO complex based on a novel three-dimensional ab initio potential AU Thomas Bondo Pedersen, Javier Lopez Cacheiro, Berta Fernandez, and Henrik Koch PP 6562-6572
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE The development of effective classical potentials and the quantum statistical mechanical second virial coefficient of water AU Gregory K.Schenter PP 6573-6581 TE Dynamics in supercooled polyalcohols: Primary and secondary relaxation AU A.Does, M.Paluch, H.Sillescu, and G.Hinze PP 6582-6589 TE Perturbed hard-body fluid analysis of the global effects of solvation on conformational thermodynamics AU Brian L.McClain and Dor Ben-Amotz PP 6590-6598 TE Rotational energy relaxation of polar diatomic molecules diluted in simple liquids AU A.Padilla, J.Perez, and A.Calvo Hernandez PP 6599-6606 TE Denucleation rates during Ostwald ripening: Distribution kinetics of unstable clusters AU Giridhar Madras and Benjamin J.McCoy PP 6607-6613 TE Femtosecond time-resolved excited state dynamics of cyanine encapsulated by beta-cyclodextrin AU Wentao Huang, Shufeng Wang, Hong Yang, Qihuang Gong, Guangzhi Xu, Junfeng Xiang, Ciping Chen, and Wenpeng Yan PP 6614-6617 TE A Monte Carlo study of spectroscopy in nanoconfined solvents AU Ward H.Thompson PP 6618-6628 TE Molecular dynamics simulation of liquid N_{2}O_{4}<_->2NO_{2} by orientation-sensitive pairwise potential. II. Vibrational dephasing of the dissociation mode AU Toshiko Kato PP 6629-6636 TE Computer simulations of the dynamics of doubly occupied N_{2} clathrate hydrates AU E.P.van Klaveren, J.P.J.Michels, J.A.Schouten, D.D.Klug, and J.S.Tse PP 6637-6645 TE Germing surfaces in reaction-diffusion systems? Experiments and a hypothesis AU Peter Hantz PP 6646-6654 TE Isomers of S_{2}O: Infrared absorption spectra of cyclic S_{2}O in solid Ar AU Wen-Jui Lo, Yu-Jong Wu, and Yuan-Pern Lee PP 6655-6661
Surfaces, Interfaces, and Materials
TE Influence of temperature on percolation in a simple model of flexible chains adsorption AU Grzegorz Kondrat PP 6662-6666 TE Vacuum ultraviolet surface photochemistry of water adsorbed on graphite AU Simeon R.Baggott, Kurt W.Kolasinski, Luis M.A.Perdiga~o, Damien Riedel, Quanmin Guo, and Richard E.Palmer PP 6667-6672 TE Signatures of site-specific reaction of H_{2} on Cu(100) AU M.F.Somers, D.A.McCormack, G.J.Kroes, R.A.Olsen, E.J.Baerends, and R.C.Mowrey PP 6673-6687 TE Nanoscopic interchain aggregate domain formation in conjugated polymer films studied by third harmonic generation near-field scanning optical microscopy AU Richard D.Schaller, Preston T.Snee, Justin C.Johnson, Lynn F.Lee, Kevin R.Wilson, Louis H.Haber, Richard J.Saykally, Thuc-Quyen Nguyen, and Benjamin J.Schwartz PP 6688-6698 TE Quasiwetting and morphological phase transitions in confined far-from-equilibrium magnetic thin films AU Julian Candia and Ezequiel V.Albano PP 6699-6704 TE Homogeneous nucleation of droplets from a supersaturated vapor phase AU Michael P.Moody and Phil Attard PP 6705-6714 TE Interdiffusion in core-shell and quantum-dot-quantum-well nanocrystals AU T.Stirner PP 6715-6720 TE Surface control of optical properties in silicon nanoclusters AU Aaron Puzder, A.J.Williamson, Jeffrey C.Grossman, and Giulia Galli PP 6721-6729 TE Compression and caging of CD_{3}Cl by H_{2}O layers on Ru(001) AU Y.Lilach and M.Asscher PP 6730-6736 TE Atomic and molecular adsorption on Rh(111) AU M.Mavrikakis, J.Rempel, J.Greeley, L.B.Hansen, and J.K.Norskov PP 6737-6744 TE Exactly solvable Ogston model of gel electrophoresis. IX. Generalizing the lattice model to treat high field intensities AU Michel G.Gauthier and Gary W.Slater PP 6745-6756 TE Effects of quenched impurities on surface diffusion, spreading, and ordering of O/W(110) AU P.Nikunen, I.Vattulainen, and T.Ala-Nissila PP 6757-6765 TE Coupled ion-interface dynamics and ion transfer across the interface of two immiscible liquids AU A.A.Kornyshev, A.M.Kuznetsov, and M.Urbakh PP 6766-6779 TE Anomalous inverse absorption features in the far-infrared RAIRS spectra of SnCl_{4} on thin-film SnO_{2} surfaces AU M.J.Pilling, S.Le Vent, P.Gardner, A.Awaluddin, P.L.Wincott, M.E.Pemble, and M.Surman PP 6780-6788 TE Universal shape ratios for polymers grafted at a flat surface AU Maria Serena Causo PP 6789-6793 TE Green emission from poly(fluorene)s: The role of oxidation AU Egbert Zojer, Alexander Pogantsch, Emmanuelle Hennebicq, David Beljonne, Jean-Luc Bredas, Patricia Scandiucci de Freitas, Ullrich Scherf, and Emil J.W.List PP 6794-6802
Polymers, Biopolymers, and Complex Systems
TE Statistical thermodynamics of lattice polymer fluid AU Xiaoyi Li and Delu Zhao PP 6803-6809 TE Dynamics and rheology of inhomogeneous polymeric fluids: A complex Langevin approach AU Glenn H.Fredrickson PP 6810-6820 TE Inter-peptide interaction and delocalization of amide I vibrational excitons in myoglobin and flavodoxin AU Jun-Ho Choi, Sihyun Ham, and Minhaeng Cho PP 6821-6832 TE Peptide conformational heterogeneity revealed from nonlinear vibrational spectroscopy and molecular-dynamics simulations AU Sander Woutersen, Rolf Pfister, Peter Hamm, Yuguang Mu, Daniel S.Kosov, and Gerhard Stock PP 6833-6840 TE Equilibrium polymerization of cyclic carbonate oligomers. III. Chain branching and the gel transition AU P.Ballone and R.O.Jones PP 6841-6851 TE Polymer nanodroplets adsorbed on nanocylinders: A Monte Carlo study AU Andrey Milchev and Kurt Binder PP 6852-6862 TE Brownian dynamics studies on DNA gel electrophoresis. I. Numerical method and "periodic" behavior of elongation-contraction motions AU Ryuzo Azuma and Hajime Takayama PP 6863-6872 TE Brownian dynamics studies on DNA gel electrophoresis. II. "Defect" dynamics in the elongation-contraction motion AU Ryuzo Azuma PP 6873-6879

TE Erratum: "Methylation effects in state resolved quenching of highly vibrationally excited azabenzenes (E_{vib}38 500 cm^{-1}). I. Collisions with water" [J. Chem. Phys., v.115, 6990 (2001)] AU Michael S.Elioff, Maosen Fang, and Amy S.Mullin PP 6880 TE Erratum: "The potential energy curve and dipole polarizability tensor of mercury dimer" [J. Chem. Phys., v.115, 7401 (2001)] AU Peter Schwerdtfeger, Ralf Wesendrup, Gloria E.Moyano, Andrzej J.Sadlej, Joern Greif, and Friedrich Hensel PP 6881 TE Corrected Article: "The electronic influence of a third body on resonance energy transfer" [J. Chem. Phys., v.116, 6701 (2002)] AU Gareth J.Daniels and David L.Andrews PP 6882-6893