The Journal of Chemical Physics, 2000, V 112, N 14, April 8.


Nonadiabatic dynamics via the classical limit Schrödinger equation John C. Burant and John C. Tully pp. 6097-6103 Generalized quantum Fokker-Planck theory and its application to laser driven intramolecular hydrogen transfer reactions in condensed phases Oliver Kühn, Yi Zhao, Feng Shuang, and YiJing Yan pp. 6104-6112 A multiple spawning approach to tunneling dynamics M. Ben-Nun and Todd J. Martínez pp. 6113-6121 Period adding and broken Farey tree sequence of bifurcations for mixed-mode oscillations and chaos in the simplest three-variable nonlinear system Andrzej L. Kawczy [n-acute] ski and Peter E. Strizhak pp. 6122-6130 The performance of density-functional theory in challenging cases: Halogen oxides M. Alcami, O. Mó, M. Yáńez, and I. L. Cooper pp. 6131-6140 Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC M. C. Caputo, M. B. Ferraro, and P. Lazzeretti pp. 6141-6151 Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities Thomas M. Nymand and Per Linse pp. 6152-6160 Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals H. Reis, M. G. Papadopoulos, C. Hättig, J. G. Ángyán, and R. W. Munn pp. 6161-6172

Competitive charge transfer reactions in small [Mg(H2O)N]2+ clusters P. E. Barran, N. R. Walker, and A. J. Stace pp. 6173-6177 A first principles study of the acetylene-water interaction Demeter Tzeli, Aristides Mavridis, and Sotiris S. Xantheas pp. 6178-6189 Determination of µ-v-j vector correlations in photodissociation experiments using 2 + n resonance-enhanced multiphoton ionization with time-of-flight mass spectrometer detection Patrick J. Pisano and Joseph I. Cline pp. 6190-6200 The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X = H, F, Cl, Br, I) Patricio F. Provasi, Gustavo A. Aucar, and Stephan P. A. Sauer pp. 6201-6208 Rotational spectra of four of the five conformers of 1-pentene G. T. Fraser, L.-H. Xu, R. D. Suenram, and C. L. Lugez pp. 6209-6217 Reproducing kernel technique for extracting accurate potentials from spectral data: Potential curves of the two lowest states X 1[Sigma][g+] and a 3[Sigma][u+] of the sodium dimer T.-S. Ho, H. Rabitz, and G. Scoles pp. 6218-6227 Electronic properties of mixed barium-oxygen clusters V. Boutou, M. A. Lebeault, A. R. Allouche, F. Paulig, J. Viallon, C. Bordas, and J. Chevaleyre pp. 6228-6236 Structural information on the S0 and S1 state of o-fluorophenol by hole burning and high resolution ultraviolet spectroscopy Karen Remmers, W. Leo Meerts, Anne Zehnacker-Rentien, K. Le Barbu, and F. Lahmani pp. 6237-6244 Coupled-cluster studies of the hyperfine splitting constants of the thioformyl radical Nicholas D. K. Petraco, Steven S. Wesolowski, Matthew L. Leininger, and Henry F. Schaefer III pp. 6245-6254 Scheme for state-selective formation of highly rotationally excited diatomic molecules Jing Li, John T. Bahns, and William C. Stwalley pp. 6255-6261 A study of the BrO and BrO2 radicals with vacuum ultraviolet photoelectron spectroscopy J. M. Dyke, S. D. Gamblin, N. Hooper, E. P. F. Lee, A. Morris, D. K. W. Mok, and F. T. Chau pp. 6262-6274 Infrared spectroscopy of CH stretching vibrations of jet-cooled alkylbenzene cations by using the "messenger" technique Asuka Fujii, Eiji Fujimaki, Takayuki Ebata, and Naohiko Mikami pp. 6275-6284 Electronic excitation and oscillator strength of ethyl bromide by vacuum ultraviolet photoabsorption and electron energy loss spectroscopy A. Giuliani, F. Motte-Tollet, J. Delwiche, N. J. Mason, N. C. Jones, J. M. Gingell, I. C. Walker, and M.-J. Hubin-Franskin pp. 6285-6292 The C 3[Pi], d 1[Pi], and e 1[Pi] states of SO Christopher P. Archer, John M. F. Elks, and Colin M. Western pp. 6293-6300 Polarizabilities of azabenzenes Patrizia Calaminici, Karl Jug, Andreas M. Köster, Victoria E. Ingamells, and Manthos G. Papadopoulos pp. 6301-6308 Structure and rovibrational analysis of the [O2(1[Delta]g)v = 0]2[<--] [O2(3[Sigma][g-])v = 0]2 transition of the O2 dimer Ludovic Biennier, Daniele Romanini, Alexander Kachanov, Alain Campargue, Béatrice Bussery-Honvault, and Roger Bacis pp. 6309-6321 Theoretical study of multidimensional proton tunneling in the excited state of tropolone Marek J. Wójcik, Hiroki Nakamura, Suehiro Iwata, and Wiktor Tatara pp. 6322-6328 Photochromism of salicylideneaniline (SA). How the photochromic transient is created: A theoretical approach Marek Z. Zgierski and Anna Grabowska pp. 6329-6337

Orientational and collision-induced contribution to third-order nonlinear optical response of liquid CS2 Kenji Kiyohara, Kenji Kamada, and Koji Ohta pp. 6338-6348 Time-resolved observation of intermolecular vibrational energy transfer in liquid bromoform G. Seifert, R. Zürl, T. Patzlaff, and H. Graener pp. 6349-6354 Theoretical studies of the fullerene growth mechanism: Ring-collapse model to C28 and cascade bond formation Rama K. Mishra, Ying-Ting Lin, and Shyi-Long Lee pp. 6355-6364 On the possibility of performing self-calibrated selective [pi]/2 pulses in nuclear-magnetic resonance Daniel Abergel, Alain Louis-Joseph, and Jean-Yves Lallemand pp. 6365-6370 Photophysical properties of multiply phenylated C70 derivatives: Spectroscopic and quantum-chemical investigations P.-F. Coheur, J. Cornil, D. A. dos Santos, P. R. Birkett, J. Liévin, J. L. Brédas, D. R. M. Walton, R. Taylor, H. W. Kroto, and R. Colin pp. 6371-6381 A link between the two-body and three-body interaction energies of fluids from molecular simulation Gianluca Marcelli and Richard J. Sadus pp. 6382-6385 Molecular dynamics simulations of polarizable water at different boundary conditions Thomas M. Nymand and Per Linse pp. 6386-6395 Dynamics of the spin-1 Ising Blume-Emery-Griffiths model by the path probability method Mustafa Keskin and Abdulkadir Solak pp. 6396-6403

Electrophoresis of concentrated spherical particles with a charge-regulated surface Jyh-Ping Hsu, Eric Lee, and Fong-Yuh Yen pp. 6404-6410 Surface tension of the three-dimensional Lennard-Jones fluid from histogram-reweighting Monte Carlo simulations Jeffrey J. Potoff and Athanassios Z. Panagiotopoulos pp. 6411-6415 Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI F. Zimmer, P. Ballone, J. Maier, and M. Parrinello pp. 6416-6423 Hydrodynamic slippage inferred from thin film drainage measurements in a solution of nonadsorbing polymer Roger G. Horn, Olga I. Vinogradova, Michael E. Mackay, and Nhan Phan-Thien pp. 6424-6433

Topological repulsion between polymer globules Jeffrey Chuang, Alexander Yu. Grosberg, and Toyoichi Tanaka pp. 6434-6442 Polymer melts and polymer solutions near patterned surfaces Chaok Seok, Karl F. Freed, and Igal Szleifer pp. 6443-6451 Polymer blends near patterned surfaces Chaok Seok, Karl F. Freed, and Igal Szleifer pp. 6452-6460 Relaxation phenomena and development of structure in a physically crosslinked nonionic microemulsion studied by photon correlation spectroscopy and small angle x-ray scattering Mario Schwab and Bernd Stühn pp. 6461-6471 A reactive potential for hydrocarbons with intermolecular interactions Steven J. Stuart, Alan B. Tutein, and Judith A. Harrison pp. 6472-6486 Rotational dynamics of rodlike polymers in a rod/sphere mixture J. K. Phalakornkul, A. P. Gast, and R. Pecora pp. 6487-6494

Notes Potential of interaction of a counterion with a two-dimensional array of fixed charges Worth E. Vaughan pp. 6495-6497 Errata Erratum: "Theoretical study of the non-Arrhenius temperature dependence of thermal rate constants for the H + H2S[-->]H2 + SH reaction" [J. Chem. Phys. 111, 10529 (1999)] Yuzuru Kurosaki and Toshiyuki Takayanagi p. 6498