The Journal of Chemical Physic, 2003, V 118, N 16, April 22.


COMMUNICATIONS

Nonclassical effects in liquid-phase nuclear magnetic resonance spectra of 9-methyltriptycene derivatives I. Czerski, P. Bernatowicz, J. Jazwinski, and S. Szymanski pp. 7157-7160 Determination of the triplet state lifetime of vibrationally excited C60 M. Hede'n, A. V. Bulgakov, K. Mehlig, and E. E. B. Campbell pp. 7161-7164
ARTICLES

Theoretical Methods and Algorithms
Nuclear spin-spin coupling density in molecules A. Soncini and P. Lazzeretti pp. 7165-7173 Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels Alexey L. Kaledin and William H. Miller pp. 7174-7182 Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn–Sham orbitals: Application to dissociating H2 M. Gru"ning, O. V. Gritsenko, and E. J. Baerends pp. 7183-7192 Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization Mose' Casalegno, Massimo Mella, and Andrew M. Rappe pp. 7193-7201 Eckart frames for planar molecules Hua Wei pp. 7202-7207 An Eckart-frame kinetic energy operator for tetra-atomic planar molecules Hua Wei pp. 7208-7214 Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory Johannes Neugebauer and Bernd A. Hess pp. 7215-7225
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide Timothy W. Robinson, Daniel P. Schofield, and Henrik G. Kjaergaard pp. 7226-7232 Spectroscopic observation of the preferentially stabilized, linear He [[centered ellipsis]] ICl(X 1 [Sigma] +) complex Matthew D. Bradke and Richard A. Loomis pp. 7233-7244 Change of geometry by vibrational excitation: The vHF = 3 spectrum and structure of HF–CO2 Zhenhong Yu, Todd A. Stone, Cheng-Chi Chuang, Walter Drisdell, and William Klemperer pp. 7245-7255 Theoretical characterization of the disilaethynyl anion (Si2H–) Chaeho Pak, Levent Sari, Jonathan C. Rienstra-Kiracofe, Steven S. Wesolowski, Lubos Horny', Yukio Yamaguchi, and Henry F. Schaefer III pp. 7256-7266 Infrared spectra and density functional calculations of the copper thiocarbonyls: CuCS, Cu(CS)2, and Cu2CS in solid argon Qingyu Kong, Aihua Zeng, Mohua Chen, Mingfei Zhou, and Qiang Xu pp. 7267-7272 Probing highly excited vibrational eigenfunctions using a modified single Lanczos propagation method: Application to acetylene (HCCH) Dingguo Xu, Rongqing Chen, and Hua Guo pp. 7273-7282 Blue-shifting hydrogen bonding in N2 [[centered ellipsis]] HKrF Sean A. C. McDowell pp. 7283-7287 A study of electronic and bonding properties of Sn doped Lin clusters and aluminum based binary clusters through electron localization function Sharan Shetty, Sourav Pal, and D. G. Kanhere pp. 7288-7296 Shape resonance of H [2-] anion stabilized in a molecular trap Monika Sobczyk, Iwona Anusiewicz, and Piotr Skurski pp. 7297-7302 Quasiclassical trajectory study of the dynamics of the H + N2O reaction on a new potential energy surface J. F. Castillo, M. A. Collins, F. J. Aoiz, and L. Ban~ares pp. 7303-7312 Low-temperature behavior of capture rate constants for inverse power potentials E. I. Dashevskaya, A. I. Maergoiz, J. Troe, I. Litvin, and E. E. Nikitin pp. 7313-7320 Taming the rugged landscape: Techniques for the production, reing, and stabilization of selected cluster inherent structures Dubravko Sabo, J. D. Doll, and David L. Freeman pp. 7321-7328 On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS Sonia Coriani, Asger Halkier, Dan Jonsson, Ju"rgen Gauss, Antonio Rizzo, and Ove Christiansen pp. 7329-7339 Diabatic intermolecular potentials and bound states of open-shell atom–molecule dimers: Application to the F(2P)–H2 complex W. B. Zeimen, J. Klos, G. C. Groenenboom, and A. van der Avoird pp. 7340-7352 Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC2) barrier to linearity Joseph P. Kenny, Wesley D. Allen, and Henry F. Schaefer III pp. 7353-7365 Counterintuitive multiphoton pulse sequences in molecular isomerization. I. Selectivity and robustness of competing multiphoton stimulated Raman adiabatic passage processes Imrich Vra'bel and Werner Jakubetz pp. 7366-7379 The He–CaH (2 [Sigma] +) interaction. I. Three-dimensional ab initio potential energy surface Gerrit C. Groenenboom and N. Balakrishnan pp. 7380-7385 The He–CaH(2 [Sigma] +) interaction. II. Collisions at cold and ultracold temperatures N. Balakrishnan, G. C. Groenenboom, R. V. Krems, and A. Dalgarno pp. 7386-7393 Electron attachment to C2Cl4 and Trojan horse ionization H. Drexel, W. Sailer, V. Grill, P. Scheier, E. Illenberger, and T. D. Ma"rk pp. 7394-7400
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H2O Hiroki Nada and Jan P. J. M. van der Eerden pp. 7401-7413 Self-consistent Ornstein–Zernike approximation for a binary symmetric fluid mixture Elisabeth Scho"ll-Paschinger and Gerhard Kahl pp. 7414-7424 Calculated paramagnetic resonance parameters (g,Ahfi) of the Re6S8Br [63-] , Re6S8I [63-] , and Re6Se8I [63-] cluster ions Ramiro Arratia-Pe'rez and Luci'a Herna'ndez-Acevedo pp. 7425-7430 Nuclear magnetic resonance and dielectric spectroscopy of a simple supercooled liquid: 2-methyl tetrahydrofuran F. Qi, T. El Goresy, R. Bo"hmer, A. Do"?, G. Diezemann, G. Hinze, H. Sillescu, T. Blochowicz, C. Gainaru, E. Ro"ssler, and H. Zimmermann pp. 7431-7438 Structure and spectroscopy of U4+ defects in Cs2ZrCl6: Ab initio theoretical studies on the 5f 2 and 5f 16d1 manifolds Zoila Barandiara'n and Luis Seijo pp. 7439-7456 Rapid analysis of phase behavior with density functional theory. I. Novel numerical methods Andrew G. Salinger and Laura J. Douglas Frink pp. 7457-7465 Rapid analysis of phase behavior with density functional theory. II. Capillary condensation in dised porous media Laura J. Douglas Frink and Andrew G. Salinger pp. 7466-7476 Conductivity of molten sodium chloride and its supercritical vapor in strong dc electric fields Janka Petravic and Je'ro^me Delhommelle pp. 7477-7485 The structure of lithium–ammonia and sodium–ammonia solutions by neutron diffraction Jonathan C. Wasse, Shusaku Hayama, Sotiris Masmanidis, Sarah L. Stebbings, and Neal T. Skipper pp. 7486-7494 Glass transition phenomena in the crystalline phase of hexa-substituted benzenes Md. Shahin and S. S. N. Murthy pp. 7495-7503 An improved Polarflex water model Jonggu Jeon, Aaron E. Lefohn, and Gregory A. Voth pp. 7504-7518 Role of achiral interactions on discrimination in racemates I. Paci, J. Dunford, and N. M. Cann pp. 7519-7533 Ultrafast dichroism spectroscopy of anthracene in solution. IV. Merging of inertial and diffusive motions in toluene Yunhan Zhang, Jianwen Jiang, and Mark A. Berg pp. 7534-7543 Susceptibility functions for slow relaxation processes in supercooled liquids and the search for universal relaxation patterns Th. Blochowicz, Ch. Tschirwitz, St. Benkhof, and E. A. Ro"ssler pp. 7544-7555 Lattice discretization effects on the critical parameters of model nonpolar and polar fluids Sarvin Moghaddam and Athanassios Z. Panagiotopoulos pp. 7556-7561 Vibrational energy relaxation rate constants from linear response theory Qiang Shi and Eitan Geva pp. 7562-7571
Surfaces, Interfaces, and Materials
Exciton self-trapping and formation of diradical intermediates in 5,7-dodecadiyne-1,12-diol bis[phenyl carbamate] (TCDU) crystals at low temperatures Chihiro Itoh, Takafumi Kondoh, and Katsumi Tanimura pp. 7572-7577 Correlation of electronic and local structure of 4-hydroxy-thiophenol on NaCl(100) and Ag(100) C. Tegenkamp and H. Pfnu"r pp. 7578-7584 Specifics of freezing of Lennard-Jones fluid confined to molecularly thin layers Aleksey Vishnyakov and Alexander V. Neimark pp. 7585-7598 Identification of oxygen sites at the V2O5(010) surface by core-level electron spectroscopy: Ab initio cluster studies C. Kolczewski and K. Hermann pp. 7599-7609 Dynamical critical exponents of a two-reaction model between monomers E. C. da Costa and W. Figueiredo pp. 7610-7613 On the mechanism of adhesion in biological systems B. N. J. Persson pp. 7614-7621 Diffusion-controlled kinetics of carbon nanotube forest growth by chemical vapor deposition Oleg A. Louchev, Thomas Laude, Yoichiro Sato, and Hisao Kanda pp. 7622-7634 Two general methods for grand canonical ensemble simulation of molecules with internal flexibility Shaji Chempath, Louis A. Clark, and Randall Q. Snurr pp. 7635-7643 Conformational dis and energy migration in MEH-PPV with partially broken conjugation M. M.-L. Grage, P. W. Wood, A. Ruseckas, T. Pullerits, W. Mitchell, P. L. Burn, I. D. W. Samuel, and V. Sundstro"m pp. 7644-7650 Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system Ruslan L. Davidchack and Brian B. Laird pp. 7651-7657
Polymers, Biopolymers, and Complex Systems
Anisotropic coarse-grained statistical potentials improve the ability to identify nativelike protein structures N.-V. Buchete, J. E. Straub, and D. Thirumalai pp. 7658-7671 Density functional studies of solvation forces in hard sphere polymer solutions confined between adsorbing walls. I. Solvent effects and dependence on surface potential range Jan Forsman, Clifford E. Woodward, and Ben C. Freasier pp. 7672-7681 Interaction of a spherical particle with linear chains. II. Chains end-grafted at the particle surface J. Klos and T. Pakula pp. 7682-7689 Neutron and x-ray scattering study of fully deuterated poly(3-n.decylpyrrole) A. Orecchini, C. Petrillo, G. Ruggeri, and R. Cagnolati pp. 7690-7699 Fluctuation effects in block copolymer melts O. N. Vassiliev and M. W. Matsen pp. 7700-7713 Amphiphilic lamellar model systems under dilation and compression: Molecular dynamics study Hongxia Guo and Kurt Kremer pp. 7714-7723