The Journal of Chemical Physics, 2002, V 117, N 20, November 22.


Cis [-->] trans conversion of formic acid by dissipative tunneling in solid rare gases: Influence of environment on the tunneling rate M. Pettersson, E. M. S. Mac,o^as, L. Khriachtchev, J. Lundell, R. Fausto, and M. Ra"sa"nen pp. 9095-9098 Picosecond pump-probe photoelectron spectroscopy as a probe of intramolecular dynamics in S1 para-fluorotoluene Julia A. Davies, Katharine L. Reid, Michael Towrie, and Pavel Matousek pp. 9099-9102 Experimental evidence for two thermodynamic length scales in neutralized polyacrylate gels Ferenc Horkay, Anne-Marie Hecht, Isabelle Grillo, Peter J. Basser, and Erik Geissler pp. 9103-9106

Theoretical Methods and Algorithms
Nuclear cusp of the virial exchange energy density for spherical atoms K. D. Sen and Paul Geerlings pp. 9107-9110 A comparison of some variational formulas for the free energy as applied to hard-sphere crystals C. Daniel Barnes and David A. Kofke pp. 9111-9115 Cross correlation functions Cnm(E) via Lanczos algorithms without diagonalization Hans O. Karlsson and Sverker Holmgren pp. 9116-9123 An analytical model for vibrational non-Born-Oppenheimer induced electron ejection in molecular anions Jack Simons pp. 9124-9132 Statistical angular correlation coefficients of atomic Hartree-Fock orbitals Toshikatsu Koga and Yoshihisa Kawata pp. 9133-9137 n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants Celestino Angeli, Renzo Cimiraglia, and Jean-Paul Malrieu pp. 9138-9153 The analog of Koopmans' theorem in spin-density functional theory O. V. Gritsenko and E. J. Baerends pp. 9154-9159 The efficient optimization of molecular geometries using redundant internal coordinates Vebj?rn Bakken and Trygve Helgaker pp. 9160-9174 A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle Riccardo Chelli and Piero Procacci pp. 9175-9189 Implementation of generalized valence bond-inspired coupled cluster theories Troy Van Voorhis and Martin Head-Gordon pp. 9190-9201 Accurate method for the Brownian dynamics simulation of spherical particles with hard-body interactions Theo M. A. O. M. Barenbrug, E. A. J. F. (Frank) Peters, and Jay D. Schieber pp. 9202-9214 The generalized Douglas-Kroll transformation Alexander Wolf, Markus Reiher, and Bernd Artur Hess pp. 9215-9226 An optimized mean first passage time approach for obtaining rates in activated processes Tricia D. Shepherd and Rigoberto Hernandez pp. 9227-9233 Polarization consistent basis sets. III. The importance of diffuse functions Frank Jensen pp. 9234-9240
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
The photodissociation of N,N-dimethylformamide: A complete active space self- consistent field study Dan Liu, Weihai Fang, Zhenyang Lin, and Xiaoyuan Fu pp. 9241-9247 Dissociative photoionization of N2O in the region of the N2O+(C 2 [Sigma] +) state, studied by ion-electron velocity vector correlation M. Lebech, J. C. Houver, D. Dowek, and R. R. Lucchese pp. 9248-9257 Dynamics of CO elimination from reactions of yttrium atoms with formaldehyde, acetaldehyde, and acetone Jonathan J. Schroden, Maurice Teo, and H. Floyd Davis pp. 9258-9265 The 212.8-nm photodissociation of formic acid: Degenerate four-wave mixing spectroscopy of the nascent OH(X 2 [Pi] i) radicals Keon Woo Lee, Kyoung-Seok Lee, Kyung-Hoon Jung, and Hans-Robert Volpp pp. 9266-9274 Vibrational predissociation of van der Waals molecules: An internal collision, angular momentum model Anthony J. McCaffery and Richard J. Marsh pp. 9275-9285 Molecular dynamics simulations of structural transitions and phase coexistence in water pentamers Wayne B. Bosma and Maria M. Rhodes pp. 9286-9292 Au [9+] : Rapid isomerization reactions at 140 K Patrick Weis, Thomas Bierweiler, Elena Vollmer, and Manfred M. Kappes pp. 9293-9297 Theoretical investigation of the effect of the rare gas matrices on the vibrational spectra of solvated molecular ions: Cu+CO O. Bludsky', M. Silhan, and P. Nachtigall pp. 9298-9305 Zero energy kinetic electron and mass analyzed threshold ionization spectroscopy of Na·(NH3)n (n = 1, 2, and 4) complexes Xianzhao Peng and Wei Kong pp. 9306-9315 Double-resonance spectroscopy of quasi-linear Rydberg states of water W. L. Glab pp. 9316-9326 Vibronic structure of CCS in the A~ 3 [Pi] i state studied by laser-induced fluorescence spectroscopy Masakazu Nakajima, Yoshihiro Sumiyoshi, and Yasuki Endo pp. 9327-9338 Born-Oppenheimer breakdown in a combined-isotopomer analysis of the A 1 [Sigma] [u+] -X 1 [Sigma] [g+] system of Li2 Xuejun Wang, Jenny Magnes, A. Marjatta Lyyra, Amanda J. Ross, Franc,oise Martin, Peter M. Dove, and Robert J. Le Roy pp. 9339-9346 Photodissociation of hydrogen iodide in the A-band region 273-288 nm Sergei Manzhos, Hans-Peter Loock, Bernard L. G. Bakker, and David H. Parker pp. 9347-9352 1 potential, 2 potentials, 3 potentials-4: Untangling the UV photodissociation spectra of HI and DI Robert J. Le Roy, Geoffrey T. Kraemer, and Sergei Manzhos pp. 9353-9369
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Self-diffusion coefficient of dense fluids from the pair correlation function Jean-Louis Bretonnet pp. 9370-9373 Collective molecular rotation in D2O David P. Shelton pp. 9374-9382 Thermodynamic consistency in dissipative particle dynamics simulations of strongly nonideal liquids and liquid mixtures S. Y. Trofimov, E. L. F. Nies, and M. A. J. Michels pp. 9383-9394 Rayleigh-Taylor instability of reaction-diffusion acidity fronts J. Yang, A. D'Onofrio, S. Kalliadasis, and A. De Wit pp. 9395-9408 Ab initio x-ray scattering of liquid water Matthias Krack, Alfredo Gambirasio, and Michele Parrinello pp. 9409-9412 Integral encounter theories of multistage reactions. IV. Account of internal quantum states of reactants K. L. Ivanov, N. N. Lukzen, V. A. Morozov, and A. B. Doktorov pp. 9413-9422 Cage effect for the photodissociation of H2O molecules in argon clusters embedded inside neon clusters A. Kanaev, L. Museur, F. Edery, T. Laarmann, and T. Mo"ller pp. 9423-9429
Surfaces, Interfaces, and Materials
Orientation dependence of fluorescence lifetimes near an interface M. Kreiter, M. Prummer, B. Hecht, and U. P. Wild pp. 9430-9433 Exciton-phonon interaction in molecular crystals with noncorrelated couplings between excited states and lattice vibrations V. I. Tovstenko and I. V. Sekirin pp. 9434-9444 Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface N. Lopez, J. C. Paniagua, and F. Illas pp. 9445-9451 A molecular-dynamics simulation study of the switching dynamics of a nematic liquid crystal under an applied electrical field Pu Tian, Dmitry Bedrov, Grant D. Smith, Matthew Glaser, and Joseph E. Maclennan pp. 9452-9459 Electrostatic attraction between ionic reverse micelles with dielectric discontinuity Peilong Chen pp. 9460-9464 Multidimensional spectroscopic probes of single molecule fluctuations Valeri Barsegov and Shaul Mukamel pp. 9465-9477
Polymers, Biopolymers, and Complex Systems
A molecular dynamics simulation study of the viscoelastic properties of polymer nanocomposites Grant D. Smith, Dmitry Bedrov, Liwei Li, and Oleksiy Byutner pp. 9478-9489 Analysis of pattern formation and phase separation in the immunological synapse Yuko Hori, Subhadip Raychaudhuri, and Arup K. Chakraborty pp. 9491-9501 Density functional model of surfactant mesostructures P. S. Christopher and David W. Oxtoby pp. 9502-9509 Determination of the structures of distinct transition state ensembles for a [beta] -sheet peptide with parallel folding pathways Rayhan Davis, Christopher M. Dobson, and Michele Vendruscolo pp. 9510-9517

Monte Carlo simulation of vapor-liquid binodal of water S. Yoo and X. C. Zeng pp. 9518-9519