The Journal of Chemical Physics, 2002, V 117, N 7, 15 August.


Theoretical Methods and Algorithms
TE Classical mapping for second-order quantized Hamiltonian dynamics AU Oleg V.Prezhdo PP 2995-3002 TE Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4'-cyanobiphenyl (5CB) dimer AU Claudio Amovilli, Ivo Cacelli, Silvio Campanile, and Giacomo Prampolini PP 3003-3012 TE Comparison of various L^{2} methods for calculations of radiative association cross sections: Application to collisions of Li with H^{+} AU I.Baccarelli, L.Andric, T.P.Grozdanov, and R.McCarroll PP 3013-3019 TE Improved heat capacity estimator for path integral simulations AU Kurt R.Glaesemann and Laurence E.Fried PP 3020-3026 TE A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble AU Stephan A.Baeurle, Roman Martonak, and Michele Parrinello PP 3027-3039 TE Can coupled cluster singles and doubles be approximated by a valence active space model? AU Gregory J.O.Beran, Steven R.Gwaltney, and Martin Head-Gordon PP 3040-3048 TE Pseudopotential hole-particle formalism for excitations in xenon molecules and clusters. I. Theory, atomic and molecular tests AU C.Jonin, P.Laporte, and F.Spiegelmann PP 3049-3058 TE Pseudopotential hole-particle formalism for excitations in xenon molecules and clusters. II. The electronic structure of Xe_{2}^{*} AU C.Jonin and F.Spiegelmann PP 3059-3073 TE Functionals of the square kinetic energy density AU Sergey N.Maximoff, Matthias Ernzerhof, and Gustavo E.Scuseria PP 3074-3080
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Generalized semirigid vibrating rotor target model for atom-poly reaction: Inclusion of umbrella mode for H+CH_{4} reaction AU Ming L.Wang and J.Z.H.Zhang PP 3081-3087 TE Coating and polymerization of C_{60} with carbon: A gas phase photodissociation study AU M.Pellarin, E.Cottancin, J.Lerme, J.L.Vialle, M.Broyer, F.Tournus, B.Masenelli, and P.Melinon PP 3088-3097 TE How much can we learn from nearest neighbor distributions? AU Christoph Schlier PP 3098-3102 TE The nuclear quadrupole moment of ^{115}In from molecular data AU Joost N.P.van Stralen and Lucas Visscher PP 3103-3108 TE Near-dissociation states and coupled potential curves for the HeN^{+} complex AU Pavel Soldan and Jeremy M.Hutson PP 3109-3119 TE Density functional study of structural and electronic properties of bimetallic silver-gold clusters: Comparison with pure gold and silver clusters AU Vlasta Bonacic-Koutecky, Jaroslav Burda, Roland Mitric, Maofa Ge, Giuseppe Zampella, and Piercarlo Fantucci PP 3120-3131 TE High-accuracy coupled-cluster computations of bond dissociation energies in SH, H_{2}S, and H_{2}O AU Lynda R.Peebles and Paul Marshall PP 3132-3138 TE Rovibrational energy levels of the LiOLi molecule from dispersed fluorescence and stimulated emission pumping studies AU D.Bellert, Darin K.Winn, and W.H.Breckenridge PP 3139-3148 TE Intermolecular vibrations of large ammonia clusters from helium atom scattering AU Titus A.Beu, Christof Steinbach, and Udo Buck PP 3149-3159 TE Computational study of the dissociation of H-X acids (X=F, Cl, Br, I) in water clusters AU Enrique M.Cabaleiro-Lago, Jose M.Hermida-Ramon, and Jesus Rodriguez-Otero PP 3160-3168 TE Electronic structures of Ho_{n}C_{60} clusters (n=1-5): High electron acceptability of C_{60} AU Satoshi Nagao, Yuichi Negishi, Akiko Kato, Yoshiaki Nakamura, Atsushi Nakajima, and Koji Kaya PP 3169-3172 TE Temperature- and species-dependent quenching of CO B probed by two-photon laser-induced fluorescence using a picosecond laser AU T.B.Settersten, A.Dreizler, and R.L.Farrow PP 3173-3179 TE Coulomb explosion of benzene induced by an intense laser field AU Seiji Shimizu, Vasilii Zhakhovskii, Fuminobu Sato, Shinichiro Okihara, Shuji Sakabe, Katsunobu Nishihara, Yasakazu Izawa, Tomoyuki Yatsuhashi, and Nobuaki Nakashima PP 3180-3189 TE Coupled cluster study of the energetic and spectroscopic properties of OPO^{x} (x=O,+1,-1) AU Joseph S.Francisco PP 3190-3195 TE High-resolution spectroscopy of the nu_{3} band of WF_{6} and ReF_{6} in a supersonic jet AU V.Boudon, M.Rotger, Y.He, H.Hollenstein, M.Quack, and U.Schmitt PP 3196-3207 TE Characterization of copper clusters through the use of density functional theory reactivity descriptors AU Pablo Jaque and Alejandro Toro-Labbe PP 3208-3218 TE Insights into the stability of silicon cluster ions: Reactive etching with O_{2} AU D.E.Bergeron and A.W.Castleman, Jr. PP 3219-3223 TE Thermal decomposition of ethanol. I. Ab Initio molecular orbital/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios AU J.Park, R.S.Zhu, and M.C.Lin PP 3224-3231 TE Channel-specific angular distributions of HCl and CH_{3} products from the reaction of atomic chlorine with stretch-excited methane AU Zee Hwan Kim, Hans A.Bechtel, and Richard N.Zare PP 3232-3242 TE Nuclear motion and Breit-Pauli corrections to the diamagnetism of atomic helium AU L.W.Bruch and F.Weinhold PP 3243-3247 TE Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS_{2} and OCS AU Masahiro Ehara, Mayumi Ishida, and Hiroshi Nakatsuji PP 3248-3255 TE Br^{-}-H_{2} and I^{-}-H_{2} anion complexes: Infrared spectra and radial intermolecular potential energy curves AU D.A.Wild, Z.M.Loh, R.L.Wilson, and E.J.Bieske PP 3256-3262 TE Experimental study of the DCCl X~^{1}A' state vibrational structure by dispersed fluorescence spectroscopy AU Chia-Ling Lee, Mei-Lung Liu, and Bor-Chen Chang PP 3263-3268
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Excited-state diffusion-influenced reversible association-dissociation reaction: Brownian dynamics simulation in three dimensions AU Changryul Oh, Hyojoon Kim, and Kook Joe Shin PP 3269-3277 TE Instantaneous normal mode analysis of correlated cluster motions in hydrogen bonded liquids AU G.Garberoglio, R.Vallauri, and G.Sutmann PP 3278-3288 TE Orientational and induced contributions to the depolarized Rayleigh spectra of liquid and supercooled ortho-terphenyl AU S.Mossa, G.Ruocco, and M.Sampoli PP 3289-3295 TE Percolation of water in aqueous solution and liquid-liquid immiscibility AU A.Oleinikova, I.Brovchenko, A.Geiger, and B.Guillot PP 3296-3304 TE Further remarks on the heat capacity of the restricted primitive model AU John Valleau and Glenn Torrie PP 3305-3309 TE Experimental realization of the Brueschweiler's algorithm in a homonuclear system AU Li Xiao, G.L.Long, Hai-Yang Yan, and Yang Sun PP 3310-3315 TE Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model AU Lasse Jensen, Marcel Swart, Piet Th.van Duijnen, and Jaap G.Snijders PP 3316-3320 TE On the reactivity of NH formed from photoinduced decomposition of HN_{3} in an Ar matrix at 12 K toward N_{2} and CO: A combined matrix isolation and quantum chemical study AU Hans-Joerg Himmel, Markus Junker, and Hansgeorg Schnoeckel PP 3321-3326 TE Determination of distances between aluminum and spin-1/2 nuclei using cross polarization with very weak radio-frequency fields AU Gregor Mali and Venceslav Kaucic PP 3327-3339 TE High-pressure and thermal properties of gamma-Mg_{2}SiO_{4} from first-principles calculations AU P.Piekarz, P.T.Jochym, K.Parlinski, and J.lazewski PP 3340-3344
Surfaces, Interfaces, and Materials
TE Ion-induced nucleation: Measurement of the effect of embryo's size and charge state on the critical supersaturation AU Manuel Gamero-Castan~o and Juan Fernandez de la Mora PP 3345-3353 TE A model of phase transitions in the system of electro-optical dipolar chromophores subject to an electric field AU Yuriy V.Pereverzev, Oleg V.Prezhdo, and Larry R.Dalton PP 3354-3360 TE S-mixing contributions to the high-order anisotropy terms in the effective spin Hamiltonian for magnetic clusters AU E.Liviotti, S.Carretta, and G.Amoretti PP 3361-3368 TE Phase behavior of films adsorbed on model crystal surfaces AU A.Patrykiejew, S.Sokolowski, and K.Binder PP 3369-3382 TE Single molecules as nanoprobes. A study of the Shpol'skii effect AU M.Matsushita, A.Bloes, Y.Durand, J.Y.P.Butter, J.Schmidt, and E.J.J.Groenen PP 3383-3390 TE Forces between chemically patterned plates immersed in binary liquid mixtures AU S.D.Overduin and G.N.Patey PP 3391-3397 TE Structural origins of circular dichroism in surface second harmonic generation AU Garth J.Simpson PP 3398-3410 TE Constrained statistical thermodynamic treatment of friction AU D.J.Diestler PP 3411-3424 TE Molecular dynamics description of a layer of water molecules on a hydrophobic surface AU M.C.Gordillo and J.Marti PP 3425-3430 TE Overall rate constants for diffusion and incorporation in clusters of spheres AU Shih-Yuan Lu, Yi-Ming Yen, Chin-Yao Tseng, and Heng-Kwong Tsao PP 3431-3439 TE Monte Carlo simulation on separation and co-crystallization of a mixture of short polyethylene chains in a thin film AU Guoqiang Xu and Wayne L.Mattice PP 3440-3447 TE Rate of diffusion-limited reactions for a fractal aggregate of reactive spheres AU Chin-Yao Tseng and Heng-Kwong Tsao PP 3448-3453 TE Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite AU V.Marry, P.Turq, T.Cartailler, and D.Levesque PP 3454-3463 TE Water confined in cylindrical micropores AU Arjan Giaya and Robert W.Thompson PP 3464-3475 TE First principles simulations of SiGe for the liquid and amorphous states AU Eunjung Ko, Manish Jain, and James R.Chelikowsky PP 3476-3483 TE The formation and ejection of endohedral Cs@C_{60}^{+} by low energy collisions (35-220 eV) of Cs^{+} ions with surface adsorbed C_{60} molecules AU A.Kaplan, A.Bekkerman, B.Tsipinyuk, and E.Kolodney PP 3484-3491
Polymers, Biopolymers, and Complex Systems
TE A new sequential importance sampling method and its application to the two-dimensional hydrophobic-hydrophilic model AU Junni L.Zhang and Jun S.Liu PP 3492-3498 TE Insight into protein topology from Monte Carlo simulations AU Philippe Derreumaux PP 3499-3503 TE Protein crystallization induced by polyethylene glycol: A model study using apoferritin AU Shinpei Tanaka and Mitsuo Ataka PP 3504-3510 TE Statistical geometry of packing defects of lattice chain polymer from enumeration and sequential Monte Carlo method AU Jie Liang, Jinfeng Zhang, and Rong Chen PP 3511-3521

TE Gibbs ensemble Monte Carlo simulations of coexistence properties of a polarizable potential model of water AU Liem X.Dang, Tsun-Mei Chang, and Athanassios Z.Panagiotopoulos PP 3522-3523
TE Comment on "Rapid calculation of the Coulomb component of the stress tensor for three-dimensional systems with two-dimensional periodicity" [J. Chem. Phys., v.115, 4457 (2001)] AU Martial Mazars PP 3524-3525 TE Response to "Comment on `Rapid calculation of the Coulomb component of the stress tensor for three-dimensional systems with two-dimensional periodicity'" [J. Chem. Phys., v.117, 3524(2002)] AU Masaaki Kawata, Masuhiro Mikami, and Umpei Nagashima PP 3526-3527