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


TE Nuclear magnetic resonance molecular photography AU Anatoly K.Khitrin, Vladimir L.Ermakov, and B.M.Fung PP 6903-6906 TE Accidental conical intersections of three states of the same symmetry. I. Location and relevance AU Spiridoula Matsika and David R.Yarkony PP 6907-6910

Theoretical Methods and Algorithms
TE On the acceptance probability of replica-exchange Monte Carlo trials AU David A.Kofke PP 6911-6914 TE Local correlation mechanisms in ionic compounds: Comparison with x-ray scattering experiments AU Sebastien Ragot, Jean-Michel Gillet, and Pierre J.Becker PP 6915-6922 TE New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms AU Xiao-Gang Wang and Tucker Carrington, Jr. PP 6923-6934 TE Current density in exchange-correlation functionals: Application to atomic states AU Axel D.Becke PP 6935-6938 TE Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation AU Christof Haettig and Andreas Koehn PP 6939-6951 TE Optimal methods for calculation of the amount of intermolecular electron transfer AU Borys Szefczyk, W.Andrzej Sokalski, and Jerzy Leszczynski PP 6952-6958 TE Approximate simulation of coupled fast and slow reactions for stochastic chemical kinetics AU Eric L.Haseltine and James B.Rawlings PP 6959-6969
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Photodissociation spectroscopy and dynamics of Mg^{+}-formaldehyde AU W.-Y.Lu, T.-H.Wong, Y.Sheng, and P.D.Kleiber PP 6970-6981 TE The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations AU Filipp Furche, Reinhart Ahlrichs, Patrick Weis, Christoph Jacob, Stefan Gilb, Thomas Bierweiler, and Manfred M.Kappes PP 6982-6990 TE Simulation of pump-probe spectroscopy of a highly-charged diatomic molecule: Role of intermediate charged states and electronic and vibrational excitation in the multiple ionization of Cl_{2} and strong-field spectroscopy of Cl_{2}^{3+} AU R.J.Verver, J.S.Wright, and M.Yu.Ivanov PP 6991-7001 TE Discovery of a new class of stable gas-phase dianions: Mixed oxygen-carbon cluster OC_{n}^{2-} (n=5-19) AU Hubert Gnaser, Andreas Dreuw, and Lorenz S.Cederbaum PP 7002-7009 TE Electronic and geometric structures of Co_{2}C_{n}^{-} and V_{2}C_{n}^{-}: Initial growth mechanisms of late and early 3d transition-metal carbide clusters AU Kensuke Tono, Akira Terasaki, Toshiaki Ohta, and Tamotsu Kondow PP 7010-7016 TE The van der Waals potential energy surfaces and structures of He-ICl and Ne-ICl clusters AU Rita Prosmiti, Carlos Cunha, Pablo Villarreal, and Gerardo Delgado-Barrio PP 7017-7023 TE Rotary resonance recoupling for half-integer quadrupolar nuclei in solid-state nuclear magnetic resonance spectroscopy AU Sungsool Wi, John W.Logan, Dimitris Sakellariou, Jamie D.Walls, and Alexander Pines PP 7024-7033 TE Photodissociation of ethylbenzene and n-propylbenzene in a molecular beam AU Cheng-Liang Huang, Jyh-Chiang Jiang, Yuan T.Lee, and Chi-Kung Ni PP 7034-7040 TE Millimeter-wave spectroscopy of the internal-rotation band of the He-HCN complex and the intermolecular potential energy surface AU Kensuke Harada, Keiichi Tanaka, Takehiko Tanaka, Shinkoh Nanbu, and Mutsumi Aoyagi PP 7041-7050 TE Catalytic oxidation of hydrogen on free platinum clusters AU Mats Andersson and Arne Rosen PP 7051-7054 TE Prediction of absolute rate coefficients and product branching ratios for the C(^{3}P)+allene reaction system AU Harold W.Schranz, Sean C.Smith, Alexander M.Mebel, and Sheng H.Lin PP 7055-7067 TE Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin-orbit ab initio study AU D.Ajitha, D.G.Fedorov, J.P.Finley, and K.Hirao PP 7068-7076 TE Hydrogen transfer in photoexcited phenol/ammonia clusters by UV-IR-UV ion dip spectroscopy and ab initio molecular orbital calculations. I. Electronic transitions AU Shun-ichi Ishiuchi, Kota Daigoku, Morihisa Saeki, Makoto Sakai, Kenro Hashimoto, and Masaaki Fujii PP 7077-7082 TE Hydrogen transfer in photo-excited phenol/ammonia clusters by UV-IR-UV ion dip spectroscopy and ab initio molecular orbital calculations. II. Vibrational transitions AU Shun-ichi Ishiuchi, Kota Daigoku, Morihisa Saeki, Makoto Sakai, Kenro Hashimoto, and Masaaki Fujii PP 7083-7093 TE Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex AU Laia Torres, Ricard Gelabert, Xavier Gimenez, Miquel Moreno, and Jose M.Lluch PP 7094-7101 TE Hyperfine coupling and pseudorotational motion interaction in Na_{3} AU L.H.Coudert, W.E.Ernst, and O.Golonzka PP 7102-7116 TE The field-ionization of near-dissociation ion-pair states of I_{2} AU T.Ridley, Vries, K.P.Lawley, S.Wang, and R.J.Donovan PP 7117-7121 TE Calculated scattering length for spin-polarized metastable helium AU F.X.Gadea, T.Leininger, and A.S.Dickinson PP 7122-7127 TE A density functional theory study of phosphorescence and triplet-triplet absorption for nonlinear absorption chromophores AU Kiet A.Nguyen, Josh Kennel, and Ruth Pachter PP 7128-7136 TE Canonical parallel tempering simulations of Ar_{n}-HF clusters (n=1-->12): Thermodynamic properties and the redshift as a function of temperature AU J.H.Skone and E.Curotto PP 7137-7146 TE What to do about unpaired electrons? A hydrocarbon hexaradical with three Closs diradicals linked by 1,3,5-trimethylbenzene as ferromagnetic coupler AU Michael S.Schuurman, Chaeho Pak, and Henry F.Schaefer III PP 7147-7152 TE Bonding in the oxo ferrous iron species: A complete active-space self-consistent-field theory verification of the molecular-oxygen-like pattern AU Igor Zilberberg, Robert W.Gora, George M.Zhidomirov, and Jerzy Leszczynski PP 7153-7161 TE High resolution spectroscopy of carboxylic acid in the gas phase: Observation of proton transfer in (DCOOH)_{2} AU F.Madeja and M.Havenith PP 7162-7168 TE Intermolecular potentials and second virial coefficients of the water-neon and water-argon complexes AU Matthew P.Hodges, Richard J.Wheatley, and Allan H.Harvey PP 7169-7179 TE Angular distributions and dichroism of photoelectrons ejected from fixed-in-space molecules of definite symmetry: Application to the C_{2v} symmetry group AU V.V.Kuznetsov, N.A.Cherepkov, G.H.Fecher, and G.Schoenhense PP 7180-7197 TE Photodissociation of the vinoxy radical through conical, and avoided, intersections AU Spiridoula Matsika and David R.Yarkony PP 7198-7206
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Global fluid phase behavior in binary mixtures of rodlike and platelike molecules AU Szabolcs Varga, Amparo Galindo, and George Jackson PP 7207-7221 TE Coherent population transfer in molecules coupled with a dissipative environment by an intense ultrashort chirped pulse AU B.D.Fainberg and V.A.Gorbunov PP 7222-7232 TE Molecular dynamics study of phase transitions in Xe AU A.B.Belonoshko, O.LeBacq, R.Ahuja, and B.Johansson PP 7233-7244 TE Vibrational line broadening in the solid system N_{2}-Kr: A molecular dynamics study AU Heidi T.Lotz, Jan P.J.Michels, and Jan A.Schouten PP 7245-7253 TE Molecular exchange and its influence on the condensation coefficient AU Roar Meland PP 7254-7258 TE Pattern formation arising from interactions between Turing and wave instabilities AU Lingfa Yang, Milos Dolnik, Anatol M.Zhabotinsky, and Irving R.Epstein PP 7259-7265
Surfaces, Interfaces, and Materials
TE Excitation energies of a molecule close to a metal surface AU S.Corni and J.Tomasi PP 7266-7278 TE Positronium trapping in small voids: Influence of their shape on positron annihilation results AU G.Consolati PP 7279-7283 TE Wetting in ternary mixtures-with and without amphiphiles AU T.Schilling and G.Gompper PP 7284-7294 TE Ab initio density functional investigation of the (001) surface of mordenite AU T.Bucko, L.Benco, Th.Demuth, and J.Hafner PP 7295-7305 TE Swelling and stress-relaxation of poly(N-isopropylacrylamide) gels in the collapsed state AU Toshikazu Takigawa, Takuji Ikeda, Yoshihito Takakura, and Toshiro Masuda PP 7306-7312 TE Electronic structures of promising photocatalysts InMO_{4} (M=V, Nb, Ta) and BiVO_{4} for water decomposition in the visible wavelength region AU Mitsutake Oshikiri, Mauro Boero, Jinhua Ye, Zhigang Zou, and Giyuu Kido PP 7313-7318 TE Fluctuations and bistability in a "hybrid" atomistic model for CO oxidation on nanofacets: An effective potential analysis AU Da-Jiang Liu and J.W.Evans PP 7319-7328 TE Spatiotemporal patterns on cylindrical surfaces due to convection, conduction, and reaction AU O.Nekhamkina, I.Savin, and M.Sheintuch PP 7329-7334 TE Field-independent grating formation rate in a photorefractive polymer composite sensitized by CdSe quantum dots AU David J.Binks, David P.West, Sebastian Norager, and Paul O'Brien PP 7335-7341 TE Molecular simulation study of the c(4x2) superlattice structure of alkanethiol self-assembled monolayers on Au(111) AU Luzheng Zhang, William A.Goddard III, and Shaoyi Jiang PP 7342-7349
Polymers, Biopolymers, and Complex Systems
TE Delayed fluorescence of a poly (p-phenylenevinylene) derivative: Triplet-triplet annihilation versus geminate pair recombination AU A.Gerhard and H.Baessler PP 7350-7356 TE Equilibrium phase behavior of polyethylene oxide and of its mixtures with tetrahydronaphthalene or/and poly(ethylene oxide-block-dimethylsiloxane) AU Samy A.Madbouly and Bernhard A.Wolf PP 7357-7363 TE Cooling rate dependence of the glass transition temperature of polymer melts: Molecular dynamics study AU Joachim Buchholz, Wolfgang Paul, Fathollah Varnik, and Kurt Binder PP 7364-7372 TE Temperature evolution of thermoreversible polymer gel electrolytes LiClO_{4}/ethylene carbonate/poly(acrylonitrile) AU Isabella Nicotera, Cesare Oliviero, Giuseppe Ranieri, Assunta Spadafora, Marco Castriota, and Enzo Cazzanelli PP 7373-7380 TE Electrostatic free energy calculations using the generalized solvent boundary potential method AU Nilesh K.Banavali, Wonpil Im, and Benoit Roux PP 7381-7388

TE Erratum: "Nonlinear relaxation of polarization and optical susceptibility of dielectric particles under sudden change of external field direction" [J. Chem. Phys., v.116, 7424 (2002)] AU R.B.Jones PP 7389 TE Erratum: "Dynamic fragility in polymers: A comparison in isobaric and isochoric conditions" [J. Chem. Phys., v.116, 3925 (2002)] AU Dinghai Huang, Dina M.Colucci, and Gregory B.McKenna PP 7390