The Journal of Chemical Physics, 2003, V 118, N 24, June 22.


COMMUNICATIONS

TE Low temperature single molecule spectroscopy using vibronic excitation and dispersed fluorescence detection AU Alper Kiraz, Moritz Ehrl, Christoph Braeuchle, and Andreas Zumbusch PP 10821-10824
ARTICLES

Theoretical Methods and Algorithms
TE Two interacting electrons confined within a sphere: An accurate solution AU J.Jung and J.E.Alvarellos PP 10825-10834 TE N-representability and variational stability in natural orbital functional theory AU John M.Herbert and John E.Harriman PP 10835-10846 TE A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water AU Gerald Mathias, Bernhard Egwolf, Marco Nonella, and Paul Tavan PP 10847-10860 TE Density functional response approach for the linear and nonlinear electric properties of molecules AU K.B.Sophy and Sourav Pal PP 10861-10866 TE Correlations between structure and optical properties in Jahn-Teller Mn^{3+} fluorides: A study of TlMnF_{4} and NaMnF_{4} under pressure AU Fernando Rodriguez and Fernando Aguado PP 10867-10875 TE Continuous transition between Brillouin-Wigner and Rayleigh-Schroedinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster AU Jiri Pittner PP 10876-10889
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Near-infrared spectroscopy of H_{3}^{+} above the barrier to linearity AU Jennifer L.Gottfried, Benjamin J.McCall, and Takeshi Oka PP 10890-10899 TE Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study AU Piotr M.Wojciechowski, Wiktor Zierkiewicz, Danuta Michalska, and Pavel Hobza PP 10900-10911 TE Electronic structure of the pi-bonded Al-C_{2}H_{4} complex: Characterization of the ground and low-lying excited states AU Ana-Maria C.Cristian and Anna I.Krylov PP 10912-10918 TE Free ion formation in K(np)/SF_{6} collisions at low-to-intermediate n: Velocity dependence of the number and lifetime of the product ions AU L.Suess, R.Parthasarathy, and F.B.Dunning PP 10919-10923 TE Experimental verification of line- and band-shape asymmetry in the Schumann-Runge system of O_{2} AU M.Kono, B.R.Lewis, K.G.H.Baldwin, and S.T.Gibson PP 10924-10928 TE Six-dimensional ab initio potential energy surfaces for H_{3}O^{+} and NH_{3}: Approaching the subwave number accuracy for the inversion splittings AU Timo Rajamaeki, Andrea Miani, and Lauri Halonen PP 10929-10938 TE The evolution of the monoelectron dihydrogen bond H...e...H in the symmetric and asymmetric cluster anions (FH)_{n}(HF)_{m} AU Xi-Yun Hao, Zhi-Ru Li, Di Wu, Ze-Sheng Li, and Chia-Chung Sun PP 10939-10943 TE Spectroscopy and dynamics of excited states in maleimide and N-methyl maleimide: Ionic projection and ab initio calculations AU D.H.A.ter Steege and W.J.Buma PP 10944-10955 TE The stability of free and oxidized silver clusters AU M.Schmidt, Ph.Cahuzac, C.Brechignac, and Hai-Ping Cheng PP 10956-10962 TE Revisiting the stationary points on the potential energy surface of tetramethylene at the MR-AQCC level using analytic gradients AU Elizete Ventura, Michal Dallos, and Hans Lischka PP 10963-10972 TE Glycine-Zn^{+}/Zn^{2+} and their hydrates: On the number of water molecules necessary to stabilize the switterionic glycine-Zn^{+}/Zn^{2+} over the nonzwitterionic ones AU Hongqi Ai, Yuxiang Bu, and Keli Han PP 10973-10985 TE Dual-level direct dynamics studies for the reactions of CH_{3}OCH_{3} and CF_{3}OCH_{3} with the OH radical AU Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun PP 10986-10995 TE An experimental and theoretical study of the reaction of ethynyl radicals with nitrogen dioxide (HC[Triple Bond]C+NO_{2}) AU Shaun A.Carl, Hue Minh Thi Nguyen, Minh Tho Nguyen, and Jozef Peeters PP 10996-11008 TE Isotropic and anisotropic collision-induced light scattering by gaseous sulfur hexafluoride at the frequency region of the nu_{1} vibrational Raman line AU Y.Le Duff, J.-L.Godet, T.Bancewicz, and K.Nowicka PP 11009-11016 TE First observation of autodetachment lifetimes of methide, CH_{3}^{-} AU Stephen E.Mitchell, Philip M.Conklin, and John W.Farley PP 11017-11025 TE Spectroscopy and dynamics of methylamine. I. Rotational and vibrational structures of CH_{3}NH_{2} and CH_{3}ND_{2} in A~ states AU Sun Jong Baek, Kyo-Won Choi, Young S.Choi, and Sang Kyu Kim PP 11026-11039 TE Spectroscopy and dynamics of methylamine. II. Rotational and vibrational structures of CH_{3}NH_{2} and CH_{3}ND_{2} in cationic D_{0} states AU Sun Jong Baek, Kyo-Won Choi, Young S.Choi, and Sang Kyu Kim PP 11040-11047
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Viscoelasticity of fluids with steeply repulsive potentials AU G.Rickayzen, J.G.Powles, and D.M.Heyes PP 11048-11056 TE Three-dimensional simulations of reversible bimolecular reactions. III. The pseudo-unimolecular ABCD reaction AU Alexander V.Popov and Noam Agmon PP 11057-11065 TE Optical spectroscopy of simple aqueous solutions under extreme conditions AU H.Vass, D.Edington, and J.Crain PP 11066-11072 TE Ab initio 0 K isotherm for crystalline 1,1-diamino-2,2-dinitroethylene AU Maija M.Kuklja, Frank J.Zerilli, and Suhithi M.Peiris PP 11073-11078 TE Influence of charge distribution on the thermophysical and dynamical properties of polar linear molecules AU Sofia Calero, Benito Garzon, and Santiago Lago PP 11079-11091 TE Heavy (or large) ions in a fluid in an electric field: The fundamental solution of the Fokker-Planck equation and related questions AU Leonardo Ferrari PP 11092-11099 TE Calculation of crystal and molecular structures of the temperature and pressure polymorphs of para-dichlorobenzene p-C_{6}H_{4}Cl_{2} AU M-M.Thiery and C.Rerat PP 11100-11110 TE Steady-state thermodynamics of shearing linear viscoelastic fluids AU P.J.Daivis and M.L.Matin PP 11111-11119 TE Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF...N_{2}, HKrF...N_{2}, and HKrCl...N_{2} complexes AU Antti Lignell, Leonid Khriachtchev, Mika Pettersson, and Markku Raesaenen PP 11120-11128 TE Methyl and t-butyl group reorientation in planar aromatic solids: Low-frequency nuclear magnetic resonance relaxometry and x-ray diffraction AU Peter A.Beckmann, Carolyn A.Buser, Kathleen Gullifer, Frank B.Mallory, Clelia W.Mallory, Gene M.Rossi, and Arnold L.Rheingold PP 11129-11138 TE Studies of mobility, interdiffusion, and self-diffusion in two-component mixtures using the dynamic lattice liquid model AU Piotr Polanowski and Tadeusz Pakula PP 11139-11146
Surfaces, Interfaces, and Materials
TE Voltammogram spikes interpreted as envelopes of spikes resulting from electrode crystals of various sizes: Application to the UPD of Cu on Au(111) AU Igor Medved' and Dale A.Huckaby PP 11147-11159 TE Dynamics of squeeze-out: Theory and experiments AU S.Zilberman, T.Becker, F.Mugele, B.N.J.Persson, and A.Nitzan PP 11160-11167 TE Degradation of functionalized alkanethiolate monolayers by 0-18 eV electrons AU Michael A.Huels, Pierre-Cyrille Dugal, and Leon Sanche PP 11168-11178 TE The stability of the hydroxylated (0001) surface of alpha-Al_{2}O_{3} AU Z.Lodziana, J.K.Norskov, and P.Stoltze PP 11179-11188 TE Stretching a double-stranded DNA: Nature of the B-form to the S-form transition AU Pik-Yin Lai and Zi-cong Zhou PP 11189-11199 TE State resolved inelastic scattering of N_{2} from Ru(0001) AU H.Mortensen, E.Jensen, L.Diekhoener, A.Baurichter, A.C.Luntz, and V.V.Petrunin PP 11200-11209 TE Theoretical study about adsorption of atomic oxygen on unmodified and I-modified Ag(100) surface AU Yun Wang, Lingling Jia, Weilin Dai, Wenning Wang, and Kangnian Fan PP 11210-11216 TE Dynamics of the dissociative and nondissociative scattering of hyperthermal CS_{2}^{+} from a self-assembled fluoroalkyl monolayer surface on gold substrate AU Anil K.Shukla, Jean H.Futrell, and Atish D.Sen PP 11217-11225 TE Role of dynamic trapping in H_{2} dissociation and reflection on Pd surfaces AU M.A.Di Cesare, H.F.Busnengo, W.Dong, and A.Salin PP 11226-11234 TE Correlation between density variation and electrical conductivity in supercritical selenium probed by small angle x-ray scattering AU Marie-Vanessa Coulet, Virginie Simonet, Yoann Calzavara, Denis Testemale, Jean-Louis Hazemann, Denis Raoux, Francoise Bley, and Jean-Paul Simon PP 11235-11238
Polymers, Biopolymers, and Complex Systems
> TE Structure of linear polymeric chains confined between impenetrable spherical walls AU R.C.Picu and M.S.Ozmusul PP 11239-11248 TE Morphology of asymmetric diblock copolymer thin films AU Iulia Podariu and Amitabha Chakrabarti PP 11249-11257 TE A Monte Carlo study of shells of hydrophobically modified amphiphilic copolymer micelles in polar solvents AU Filip Uhlik, Zuzana Limpouchova, Karel Jelinek, and Karel Prochazka PP 11258-11264 TE Electrostatic interactions in dissipative particle dynamics-simulation of polyelectrolytes and anionic surfactants AU R.D.Groot PP 11265-11277 TE Behavior of single nanoparticle/homopolymer chain in ordered structures of diblock copolymers AU Qiang Wang, Paul F.Nealey, and Juan J.de Pablo PP 11278-11285 TE Two-body polyelectrolyte-mediated bridging interactions AU Rudi Podgornik PP 11286-11296 TE The central role of excluded volume in the production of anisotropic stress in deformed polymer melts AU A.F.Bower and J.H.Weiner PP 11297-11306 TE Suppression of multiple scattering for the critical mixture polystyrene/cyclohexane: Application of the one-beam cross correlation technique AU Joerg-Michael Schroeder, Alfons Becker, and Simone Wiegand PP 11307-11314 TE Brownian dynamics simulations of polyelectrolyte solutions with divalent counterions AU Rakwoo Chang and Arun Yethiraj PP 11315-11325 TE Diffusion in binary mixtures and osmotic pressure gradient AU B.U.Felderhof PP 11326-11334
LETTERS TO THE EDITOR

Errata
TE Publisher's Note: "A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients" [J. Chem. Phys., v.118, 2985 (2003)] AU Kasper Hald, Asger Halkier, Poul Jorgensen, Sonia Coriani, Christof Haettig, and Trygve Helgaker PP 11335 TE Publisher's Note: "Mechanism for ultrafast internal conversion of adenine" [J. Chem. Phys., v.118, 6717 (2003)] AU Hyuk Kang, Boyong Jung, and Seong Keun Kim PP 11336