The Journal of Chemical Physics, 2003, V 119, N 9, September 1.


ARTICLES

Theoretical Methods and Algorithms
TE Density fitting in second-order linear-r_{12} Moller-Plesset perturbation theory AU Frederick R.Manby PP 4607-4613 TE Unified analytical treatment of multicenter multielectron integrals of central and noncentral interaction potentials over Slater orbitals using Psi^{alpha}-ETOs AU I.I.Guseinov PP 4614-4619 TE Distributed dispersion: A new approach AU Greg J.Williams and Anthony J.Stone PP 4620-4628 TE Quantum dynamical correlations: Effective potential analytic continuation approach AU Atsushi Horikoshi and Kenichi Kinugawa PP 4629-4640 TE Numerical implementation of some reweighted path integral methods AU Cristian Predescu, Dubravko Sabo, and J.D.Doll PP 4641-4654 TE A new approach to density matrix functional theory AU Christian Kollmar and Bernd A.Hes PP 4655-4661
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Measurement of the cross section for H+D_{2}-->HD(v'=3,j'=0)+D as a function of angle and energy AU James D.Ayers, Andrew E.Pomerantz, Felix Fernandez-Alonso, Florian Ausfelder, Brian D.Bean, and Richard N.Zare PP 4662-4670 TE Observation of a HI leaving group following ultraviolet photolysis of CH_{2}I_{2} in water and an ab initio investigation of the O-H insertion/HI elimination reactions of the CH_{2}I-I isopolyhalomethane species with H_{2}O and 2H_{2}O AU Yun-Liang Li, Cunyuan Zhao, Wai Ming Kwok, Xiangguo Guan, Peng Zuo, and David Lee Phillips PP 4671-4681 TE Theoretical study of the potential stability of the peroxo nitrate radical AU Wolfgang Eisfeld and Keiji Morokuma PP 4682-4688 TE Dynamics calculations for the LiH+H<-_>Li+H_{2} reactions using interpolations of accurate ab initio potential energy surfaces AU Kyoung Hoon Kim, Yoon Sup Lee, Toshimasa Ishida, and Gwang-Hi Jeung PP 4689-4693 TE An ab initio, analytically fitted, global potential energy surface for the ground electronic state of He_{3}^{+} AU Daniel T.Chang and Gregory I.Gellene PP 4694-4699 TE Isotope dependence of the O+O_{2} exchange reaction: Experiment and theory AU Paul Fleurat-Lessard, S.Yu.Grebenshchikov, Reinhard Schinke, Christof Janssen, and Dieter Krankowsky PP 4700-4712 TE Size-dependent dynamics of a quantum solvent: Laser spectroscopy of HCN-(HD)_{n} grown in helium nanodroplets AU D.T.Moore and R.E.Miller PP 4713-4721 TE Charge and bonding redistribution in octatetraene driven by a strong laser field: Time-dependent Hartree-Fock simulation AU Masato Suzuki and Shaul Mukamel PP 4722-4730 TE Infrared spectra of CH_{3}F(ortho-H_{2})_{n} clusters in solid parahydrogen AU Kazuki Yoshioka and David T.Anderson PP 4731-4742 TE The 4 ^{3}Sigma^{+} state of NaK: Potential energy curve and hyperfine structure AU P.Burns, L.Sibbach-Morgus, A.D.Wilkins, F.Halpern, L.Clarke, R.D.Miles, Li Li, A.P.Hickman, and J.Huennekens PP 4743-4754 TE Control of bimolecular reactions: Bond-selected reaction of vibrationally excited CH_{3}D with Cl (^{2}P_{3/2}) AU Sangwoon Yoon, Robert J.Holiday, and F.Fleming Crim PP 4755-4761 TE Benzene-argon triplet intermolecular potential energy surface AU Javier Lopez Cacheiro, Berta Fernandez, Henrik Koch, Jan Makarewicz, Kasper Hald, and Poul Jorgensen PP 4762-4767
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Rotational dynamics of nondipolar probes in ethanols: How does the strength of the solute-solvent hydrogen bond impede molecular rotation? AU G.B.Dutt and T.K.Ghanty PP 4768-4774 TE Calorimetric study of plastically crystalline o- and m-carboranes AU Osamu Yamamuro, Masayuki Hayashi, Takasuke Matsuo, and Peter Lunkenheimer PP 4775-4781 TE Transport properties of dimethyl sulfoxide aqueous solutions AU Carlos Nieto-Draghi, Josep Bonet Avalos, and Bernard Rousseau PP 4782-4789 TE An analysis of molecular origin of vibrational energy transfer from solute to solvent based upon path integral influence functional theory AU Taiji Mikami and Susumu Okazaki PP 4790-4797 TE A mode-coupling theory of diffusion in supercritical fluids AU S.A.Egorov PP 4798-4810 TE Mode bifurcation by pouring water into a cup AU Hiroyuki Kitahata, Akiko Yamada, and Satoshi Nakata PP 4811-4816 TE Deficiency of the Coulomb-field approximation in the generalized Born model: An improved formula for Born radii evaluation AU Tomasz Grycuk PP 4817-4826 TE Integral equation theory of penetrable sphere fluids: A modified Verlet bridge function approach AU Niharendu Choudhury and Swapan K.Ghosh PP 4827-4832 TE The performance of phase modulated heteronuclear dipolar decoupling schemes in fast magic-angle-spinning nuclear magnetic resonance experiments AU Gaeel De Paeepe, Anne Lesage, and Lyndon Emsley PP 4833-4841 TE Ion pairing in model electrolytes: A study via three-particle correlation functions AU Felipe Jimenez-Angeles, Rene Messina, Christian Holm, and Marcelo Lozada-Cassou PP 4842-4856
Surfaces, Interfaces, and Materials
TE Perfluorinated phthalocyanines for optical limiting: Evidence for the direct correlation between substituent electron withdrawing character and the nonlinear optical effect AU Danilo Dini, Guo Ying Yang, and Michael Hanack PP 4857-4864 TE Energetics, vibrational spectrum, and scanning tunneling microscopy images for the intermediate in water production reaction on Pt(111) from density functional calculations AU G.S.Karlberg, F.E.Olsson, M.Persson, and G.Wahnstroem PP 4865-4872 TE Effect of compressed CO_{2} on the properties of AOT reverse micelles studied by spectroscopy and phase behavior AU Dongxia Liu, Jianling Zhang, Buxing Han, Jiufeng Fan, Tiancheng Mu, Zhimin Liu, Weize Wu, and Jing Chen PP 4873-4878 TE Reaction intermediates in the oxidation of methanol on a Pt(111)-(2x2)O surface AU Zhengxin Liu, Takeshi Sawada, Noriaki Takagi, Kazuya Watanabe, and Yoshiyasu Matsumoto PP 4879-4886 TE The correlation between film thickness and adsorbate line shape in surface enhanced infrared absorption AU A.Priebe, M.Sinther, G.Fahsold, and A.Pucci PP 4887-4890 TE Ultrafast relaxation dynamics of the one-dimensional molecular chain: The time-resolved spontaneous emission and exciton coherence AU Satoshi Tanaka PP 4891-4904 TE Oxidation of the 3x3 6H-SiC (0001) adatom cluster: A periodic density functional theory and dynamic rocking beam analysis AU Xianning Xie, Kian Ping Loh, Nikolai Yakolev, S.W.Yang, and Ping Wu PP 4905-4915 TE Collision dynamics of large water clusters on graphite AU Anna Tomsic, Patrik U.Andersson, Nikola Markovic, and Jan B.C.Pettersson PP 4916-4922 TE Current-voltage characteristics of single molecular junction: Dimensionality of metal contacts AU Chuan-Kui Wang and Yi Luo PP 4923-4928 TE Potential model for tetrathiafulvalene based on inelastic neutron scattering and Raman spectra AU Gary R.Burns, Frederic Favier, Deborah J.Jones, Jacques Roziere, and Gordon J.Kearley PP 4929-4933 TE Ab initio simulation of H_{2}S adsorption on the (100) surface of pyrite AU Andras Stirling, Marco Bernasconi, and Michele Parrinello PP 4934-4939
Polymers, Biopolymers, and Complex Systems
TE Role of supersecondary structural elements in protein G folding AU Philippe Derreumaux PP 4940-4944 TE Micelle formation in a dilute solution of block copolymers with a polyelectrolyte block complexed with oppositely charged linear chains AU E.Yu.Kramarenko, A.R.Khokhlov, and P.Reineker PP 4945-4952 TE New surfactants design for CO_{2} applications: Molecular dynamics simulations of fluorocarbon-hydrocarbon oligomers AU Serdal Kirmizialtin, Yusuf Z.Menceloglu, and Canan Baysal PP 4953-4961 TE Conformational statistics of bent semiflexible polymers AU Yu Zhou and Gregory S.Chirikjian PP 4962-4970 TE Many-body interactions and the melting of colloidal crystals AU J.Dobnikar, Y.Chen, R.Rzehak, and H.H.von Gruenberg PP 4971-4985
LETTERS TO THE EDITOR

Notes
TE Formation of dipole-bound negative ions in Rydberg atom collisions: A signature AU R.Parthasarathy, L.Suess, Y.Liu, and F.B.Dunning PP 4986-4987 TE Information entropy production in non-Markovian systems AU Bidhan Chandra Bag PP 4988-4990