The Journal of Chemical Physics, 2003, V 118, N 12, March 22.

COMMUNICATIONS

TE Probing a strong hydrogen bond with infrared spectroscopy:
   Vibrational predissociation of BrHBr^{-}-Ar
AU Nicholas L.Pivonka, Cristina Kaposta, Mathias Bruemmer,
   Gert von Helden, Gerard Meijer, Ludger Woeste, Daniel M.Neumark,
   and Knut R.Asmis
PP 5275-5278

TE Three-dimensional orientation of single molecules observed by
   far- and near-field fluorescence microscopy
AU Martin Vacha and Masahiro Kotani
PP 5279-5282

TE Mass and size effects on the memory function of tracer particles
AU G.R.Kneller, K.Hinsen, and G.Sutmann
PP 5283-5286

	ARTICLES

Theoretical Methods and Algorithms

TE A simple model for the calculation of nonlinear optical response
   functions and femtosecond time-resolved spectra
AU M.F.Gelin, A.V.Pisliakov, D.Egorova, and W.Domcke
PP 5287-5301

TE Time-dependent discrete variable representation method in a
   tunneling problem
AU Balaka Barkakaty and Satrajit Adhikari
PP 5302-5318

TE Mixed quantum-classical dynamics response function approach to
   spectroscopy
AU Mohamad Toutounji
PP 5319-5325

TE Correlation energy estimates in periodic extended systems using
   the localized natural bond orbital coupled cluster approach
AU N.Flocke and R.J.Bartlett
PP 5326-5334

TE Ab initio theoretical studies on U^{3+} and on the structure and
   spectroscopy of U^{3+} substitutional defects in
   Cs_{2}NaYCl_{6}, 5f ^{2}6d^{1} manifold
AU Luis Seijo and Zoila Barandiaran
PP 5335-5346

TE Cell multipole method for molecular simulations in bulk and
   confined systems
AU Jie Zheng, Ramkumar Balasundaram, Stevin H.Gehrke,
   Grant S.Heffelfinger, William A.Goddard III, and Shaoyi Jiang
PP 5347-5355

TE Construction of electronic diabatic states within a molecular
   orbital scheme
AU Alessandro Troisi and Giorgio Orlandi
PP 5356-5363

TE Quadratically convergent algorithm for fractional occupation
   numbers in density functional theory
AU Eric Cances, Konstantin N.Kudin, Gustavo E.Scuseria, and
   Gabriel Turinici
PP 5364-5368

TE Optimal Hamiltonian identification: The synthesis of quantum
   optimal control and quantum inversion
AU J.M.Geremia and H.Rabitz
PP 5369-5382

Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry

TE Dissociation of multiply ionized carbonyl sulfide due to
   electron impact
AU Pengqian Wang and C.R.Vidal
PP 5383-5389

TE Preferential formation of neutral C_{10} upon laser vaporized
   graphite in He gas as studied by photoionization mass
   spectroscopy with 10.5 eV photons
AU Yoshiyasu Kato, Tomonari Wakabayashi, and Takamasa Momose
PP 5390-5394

TE Steric effect in the endothermic Penning ionization reaction of
   tert-butyl bromide with Kr(^{3}P)
AU K.Koizumi, H.Ohoyama, S.Okada, and T.Kasai
PP 5395-5399

TE Excited state tautomerism of the DNA base guanine: A restricted
   open-shell Kohn-Sham study
AU Holger Langer and Nikos L.Doltsinis
PP 5400-5407

TE Time-resolved kinetic studies on quenching of NCO (A
   ^{2}Sigma^{+}) by alkanes and substituted methane molecules
AU Changjin Hu, Zhiqiang Zhu, Linsen Pei, Qin Ran, Yang Chen,
   Congxiang Chen, and Xingxiao Ma
PP 5408-5412

TE The singlet electronic excited states of the F_{2} molecule
AU H.Moriyama, Y.Wasada-Tsutsui, M.Sekiya, and H.Tatewaki
PP 5413-5421

TE Zeeman spectra of the A~ ^{1}A_{u}<--X~ ^{1}A_{g} transition of
   trans-glyoxal studied by Doppler-free two-photon fluorescence
   excitation spectroscopy
AU Masatoshi Misono, Jin Guo Wang, Hajime Kato, and Masaaki Baba
PP 5422-5430

TE Ab initio potential energy surface and rovibrational energies of
   H_{3}O^{+} and its isotopomers
AU Xinchuan Huang, Stuart Carter, and Joel Bowman
PP 5431-5441

TE Variable reaction coordinate transition state theory: Analytic
   results and application to the C_{2}H_{3}+H-->C_{2}H_{4} reaction
AU Yuri Georgievskii and Stephen J.Klippenstein
PP 5442-5455

TE Photodissociation of Mg(CH_{2}==CHCN)_{n}^{+}: Excited
   electronic states of n=1 and 2 and intracluster electron
   transfer for n=3 and 4
AU Ari Furuya, Keijiro Ohshimo, Hironori Tsunoyama,
   Fuminori Misaizu, Koichi Ohno, and Hidekazu Watanabe
PP 5456-5464

TE Small angle neutron scattering from D_{2}O-H_{2}O nanodroplets
   and binary nucleation rates in a supersonic nozzle
AU Christopher H.Heath, Kiril A.Streletzky, Barbara E.Wyslouzil,
   Judith Woelk, and Reinhard Strey
PP 5465-5473

TE Interaction energy surfaces of small hydrocarbon molecules
AU Jukka-Pekka Jalkanen, Tapani A.Pakkanen, Yan Yang, and
   Richard L.Rowley
PP 5474-5483

TE The potential energy surface for spin-aligned Li_{3}(1 ^{4}A')
   and the potential energy curve for spin-aligned Li_{2}(a
   ^{3}Sigma_{u}^{+})
AU F.D.Colavecchia, J.P.Burke, Jr., W.J.Stevens, M.R.Salazar,
   G.A.Parker, and R.T Pack
PP 5484-5495

TE Broadband population inversion by a frequency-swept pulse beyond
   the adiabatic approximation
AU Lorenz Mitschang and Herbert Rinneberg
PP 5496-5505

Condensed Phase Dynamics, Structure, and Thermodynamics:,
Spectroscopy, Reactions, and Relaxation

TE The dynamic Jahn-Teller effect applied to the
   temperature-dependent paramagnetic susceptibilities of
   Ti^{3+}:Al_{2}O_{3}
AU C.Richard Quade, Raymond W.Mires, William H.Brumage, and
   C.Franklin Dorman
PP 5506-5509

TE On the scaling behavior of the free energetics of nucleation
AU Isamu Kusaka
PP 5510-5515

TE Orientation-dependent integral equation theory for a
   two-dimensional model of water
AU T.Urbic, V.Vlachy, Yu.V.Kalyuzhnyi, and K.A.Dill
PP 5516-5525

TE Resonance Raman study of the solvent dynamics for ultrafast
   charge transfer transition in 4-nitro-4'-dimethylamino-azobenzene
AU Nandita Biswas and Siva Umapathy
PP 5526-5536

TE Temperature dependence of lithium ion solvation in ethylene
   carbonate-LiClO_{4} solutions
AU Marco Castriota, Enzo Cazzanelli, Isabella Nicotera,
   Luigi Coppola, Cesare Oliviero, and Giuseppe Antonio Ranieri
PP 5537-5541

TE Anomalous x-ray diffraction studies of Sr^{2+} hydration in
   aqueous solution
AU S.Ramos, G.W.Neilson, A.C.Barnes, and M.J.Capitan
PP 5542-5546

TE Multiple-spin effects in fast magic angle spinning Lee-Goldburg
   cross-polarization experiments in uniformly labeled compounds
AU V.Ladizhansky, E.Vinogradov, B.-J.van Rossum, H.J.M.de Groot,
   and S.Vega
PP 5547-5557

TE Density-dependent solvation dynamics in a simple Lennard-Jones
   fluid
AU Marcio Marques Martins and Hubert Stassen
PP 5558-5565

TE Orbitally dependent magnetic coupling between cobalt(II) ions:
   The problem of the magnetic anisotropy
AU Andrei V.Palii, Boris S.Tsukerblat, Eugenio Coronado,
   Juan M.Clemente-Juan, and Juan J.Borras-Almenar
PP 5566-5581

TE Contribution of colliding parallel electron spins to electron
   paramagnetic resonance spectral narrowing
AU Dmitri Kolbasov and James R.Norris, Jr.
PP 5582-5586

TE Vibrational relaxation of CH_{2}I_{2} in solution: Excitation
   level dependence
AU Christopher G.Elles, Dieter Bingemann, Max M.Heckscher, and
   F.Fleming Crim
PP 5587-5595

TE Non-Condon theory of nonadiabatic electron transfer reactions in
   V-shaped donor-bridge-acceptor complexes
AU Anatoli Milischuk and Dmitry V.Matyushov
PP 5596-5606

Surfaces, Interfaces, and Materials

TE Electronic structure of electrochemically Li-inserted TiO_{2}
   studied with synchrotron radiation electron spectroscopies
AU Anders Henningsson, Hakan Rensmo, Anders Sandell, Hans Siegbahn,
   Sven Soedergren, Henrik Lindstroem, and Anders Hagfeldt
PP 5607-5612

TE Water adsorption on hydrophilic mesoporous and plane silica
   substrates: A grand canonical Monte Carlo simulation study
AU Joeel Puibasset and Roland J.-M.Pellenq
PP 5613-5622

TE The crystalline surfaces of beta-PdH: Ideal surface terminations
   of a stoichiometric bulk compound relevant to heterogeneous
   catalysis
AU Manuel Perez Jigato, Betty Coussens, and David A.King
PP 5623-5634

TE Surface tension of a square well fluid
AU Pedro Orea, Yurko Duda, and Jose Alejandre
PP 5635-5639

TE Detection of phase transition of monolayers at the air-water
   interface by compression using Maxwell displacement current and
   optical second harmonic generation
AU Atsushi Tojima, Takaaki Manaka, Mitsumasa Iwamoto, and
   Ou-Yang Zhong-can
PP 5640-5649

TE Density functional theory investigation of H adsorption on the
   basal plane of boron-doped graphite
AU Y.Ferro, F.Marinelli, A.Allouche, and C.Brosset
PP 5650-5657

Polymers, Biopolymers, and Complex Systems

TE Multiaxial deformations of end-linked poly(dimethylsiloxane)
   networks. 4. Further assessment of the slip-link model for
   chain-entanglement effect on rubber elasticity
AU Kenji Urayama, Takanobu Kawamura, and Shinzo Kohjiya
PP 5658-5664

TE Free energy and size distributions of micelles in solution
AU P.S.Christopher and David W.Oxtoby
PP 5665-5672

TE Interbasin motion approach to dynamics of conformationally
   constrained peptides
AU Florin Despa, Ariel Fernandez, R.Stephen Berry, Yaakov Levy, and
   Joshua Jortner
PP 5673-5682

TE Critical fluctuations in the domain structure of lipid membranes
AU S.Halstenberg, W.Schrader, P.Das, J.K.Bhattacharjee, and U.Kaatze
PP 5683-5691

	LETTERS TO THE EDITOR

Errata

TE Publisher's Note: "Analytical time-dependent Hartree-Fock
   schemes for the evaluation of the hyper-Raman intensities"
   [J. Chem. Phys., v.117, 2481 (2002)]
AU Olivier Quinet and Benoit Champagne
PP 5692