Journal of Chemical Physics

Journal of Chemical Physics, Vol.112, No.2 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (67 articles)

505 - 508	The formation of ClOO following the photoexcitation of aqueous OClO studied by two-color, time-resolved resonance Raman spectroscopy Thomsen CL, Philpott MP, Hayes SC, Reid PJ
509 - 512	Time-dependent, four-point density correlation function description of dynamical heterogeneity and decoupling in supercooled liquids Glotzer SC, Novikov VN, Schroder TB
513 - 521	A new hybrid approach for modeling reactions in molecular clusters: Application for the hydrogen bonded systems Nemukhin AV, Grigorenko BL, Skasyrskaya EY, Topol IA, Burt SK
522 - 526	The point charge model of nuclear quadrupoles: How and why does it work Kello V, Sadlej AJ
527 - 530	Application of time-dependent density-functional theory to the (3)Sigma(-)(u) first excited state of H-2 Cai ZL, Reimers JR
531 - 544	Semiclassical maps: A study of classically forbidden transitions, sub-h structure, and dynamical localization Maitra NT
545 - 553	An investigation of density functionals: The first-row transition metal dimer calculations Yanagisawa S, Tsuneda T, Hirao K
554 - 559	State-to-state rotational excitation of CO by H-2 near 1000 cm(-1) collision energy Antonova S, Tsakotellis AP, Lin A, McBane GC
560 - 565	Proton transfer in 7-hydroxyquinoline center dot(NH3)(n) solvent clusters Bach A, Leutwyler S
566 - 573	A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole Smedarchina Z, Siebrand W, Fernandez-Ramos A, Gorb L, Leszczynski J
574 - 584	The density matrix of H2O-N-2 in the coordinate representation: A Monte Carlo calculation of the far-wing line shape Ma Q, Tipping RH
585 - 591	The semirigid vibrating rotor target model for atom-polyatom reaction: Application to H+H2O -> H-2+OH Zhang DH, Zhang JZH
592 - 600	Intermolecular potential energy surfaces and bound states in F-HF Meuwly M, Hutson JM
601 - 612	Femtosecond photoelectron spectroscopy of I-2(-)(CO2)(n) clusters (n=4, 6, 9, 12, 14, 16) Greenblatt BJ, Zanni MT, Neumark DM
613 - 625	S-1-S-2 vibronic coupling in trans-1,3,5-hexatriene. I. Electronic structure calculations Woywod C, Livingood WC, Frederick JH
626 - 640	S-1-S-2 vibronic coupling in trans-1,3,5-hexatriene. II. Theoretical investigation of absorption and resonance Raman spectra Woywod C, Livingood WC, Frederick JH
641 - 646	Microwave spectra of CuOD and AgOD: Molecular structure and harmonic force field of CuOH and AgOH Whitham CJ, Ozeki H, Saito S
647 - 653	Photo-versus pulsed field-ionization of individual high n (n less than or similar to 57) Rydberg states: Resolved d,g series of benzene Siglow K, Neusser HJ
654 - 657	Emission by collisional D-2-He pairs at temperatures from 2 to 20 kK Hammer D, Frommhold L
658 - 669	Photofragmentation of ammonia at 193.3 nm: Bimodal rotational distributions and vibrational excitation of NH2((A)over-tilde) Loomis RA, Reid JP, Leone SR
670 - 685	Cl + HD (v=1; J=1,2) reaction dynamics: Comparison between theory and experiment Kandel SA, Alexander AJ, Kim ZH, Zare RN, Aoiz FJ, Banares L, Castillo JF, Rabanos VS
686 - 697	Dynamics and energy release in benzene/Ar cluster dissociation Bernshtein V, Oref I
698 - 709	Formation mechanism for polycyclic aromatic hydrocarbons in methane flames Siegmann K, Sattler K
710 - 716	Topology versus temperature: Thermal behavior of H+(H2O)(8) and H+(H2O)(16) Singer SJ, McDonald S, Ojamae L
717 - 722	Quantum Monte Carlo investigation of small He-4 clusters with a He-3 impurity Bressanini D, Zavaglia M, Mella M, Morosi G
723 - 730	Ab initio investigations on the HOSO2+O-2 -> SO3+HO2 reaction Majumdar D, Kim GS, Kim J, Oh KS, Lee JY, Kim KS, Choi WY, Lee SH, Kang MH, Mhin BJ
731 - 735	Relaxation of vibrationally excited HCN+ and DCN+ ions in collisions with He Wisthaler A, Hansel A, Schwarzmann M, Scheiring C, Lindinger W, Ferguson EE
736 - 746	Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces Wigglesworth RD, Raynes WT, Kirpekar S, Oddershede J, Sauer SPA
747 - 751	The gas-phase structure of chloroferrocene from microwave spectra Drouin BJ, Dannemiller JJ, Kukolich SG
752 - 760	The interaction of gold clusters with methanol molecules: Infrared photodissociation of mass-selected Au-n(+)(CH3OH)(m) Dietrich G, Kruckeberg S, Lutzenkirchen K, Schweikhard L, Walther C
761 - 769	The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Aun+CH3OH and AunCH3OH Rousseau R, Marx D
770 - 780	Chemiluminescent reactions of excited calcium atoms with HCl and HBr: Selective charge-transfer "harpooning" and synchronized intermediate complex rearrangement De Castro M, Candori R, Pirani F, Aquilanti V, Garay M, Urena AG
781 - 791	Potential energy surfaces for the CN(X (2)Sigma(+),A (2)Pi)Ar system and inelastic scattering within the A state Alexander MH, Yang X, Dagdigian PJ, Berning A, Werner HJ
792 - 798	The electronic structure of PdC2H and PdC2HN determined by anion photoelectron spectroscopy Moravec VD, Jarrold CC
799 - 809	Simple physical model of liquid water Tanaka H
810 - 816	A self-consistent integral equation study of the structure and thermodynamics of the penetrable sphere fluid Fernaud MJ, Lomba E, Lee LL
817 - 824	Influences of concerted cluster diffusion on single-file diffusion of CF4 in AlPO4-5 and Xe in AlPO4-31 Sholl DS, Lee CK
825 - 834	Rescaling of diffusion coefficients in two-time scale chemical systems Strier DE, Dawson SP
835 - 840	Host-guest interactions in an organic crystal: beta-hydroquinone clathrate with Ne and HF guests Hermansson K
841 - 850	Resonance Raman study of the solvatochromic electronic transitions of [Ru(NH3)(4)bipyridine](2+) in methanol and dimethylsulfoxide Streiff J, McHale JL
851 - 856	Gas-liquid nucleation in associating fluids Talanquer V, Oxtoby DW
857 - 863	Structure of liquid caesium-bismuth alloys studied by neutron diffraction van der Aart SA, Verhoeven VWJ, Verkerk P, van der Lugt W
864 - 869	Molecular dynamics simulation of limiting conductances for LiCl, NaBr, and CsBr in supercritical water Lee SH, Cummings PT
870 - 880	Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes Balog E, Hughes AL, Martyna GJ
881 - 886	Structural change of Langmuir and Langmuir-Blodgett films of alkylDCNQI induced by charge-transfer reaction at the air-water interface Ikegami K, Lan M, Nakamura T
887 - 899	Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean Si(111)(1x1) surfaces Cargnoni F, Gatti C, May E, Narducci D
900 - 909	Simulation of adsorption kinetics of lipid vesicles Zhdanov VP, Keller CA, Glasmastar K, Kasemo B
910 - 922	Nonequilibrium molecular dynamics simulation of transport and separation of gases in carbon nanopores. II. Binary and ternary mixtures and comparison with the experimental data Xu LF, Sedigh MG, Tsotsis TT, Sahimi M
923 - 934	Optical reflectivity changes induced by adsorption on metal surfaces: The origin and applications to monitoring adsorption kinetics Dvorak J, Dai HL
935 - 945	Phase transformations and electronic properties in mixed-metal oxides: Experimental and theoretical studies on the behavior of NiMoO4 and MgMoO4 Rodriguez JA, Hanson JC, Chaturvedi S, Maiti A, Brito JL
946 - 953	Layering transition at the free surface of 12CB observed by scanning angle reflectometry Sakamoto N, Sakai K, Takagi K
954 - 959	Structure and interaction between ionic layers Hernandez-Contreras M, Pincus P
960 - 964	Elementary mechanisms governing the dynamics of silica Mousseau N, Barkema GT, de Leeuw SW
965 - 969	Diffusion anomaly from analytical formula Sarkar S, Kumar AVA, Yashonath S
970 - 978	Determination of the helium/Si(111)-(1x1)H potential Buckland JR, Allison W
979 - 985	Ion-stimulated desorption of O+ from the oxygenated TiC(111) surface: The role of nonadiabatic electronic transitions and the band effect Souda R, Kawanowa H, Otani S, Aizawa T
986 - 991	Core-induced photofragmentation of acetonitrile adsorbed on Au(111) and Pt(111) Parent P, Laffon C, Bournel F
992 - 1001	An evaluation of the semiclassical Herman-Kluk (HK) propagator for molecule-surface reactive scattering McCormack DA
1002 - 1010	Lattice model of living polymerization. II. Interplay between polymerization and phase stability Dudowicz J, Freed KF, Douglas JF
1011 - 1019	Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne B, Luis JM, Duran M, Andres JL, Kirtman B
1020 - 1028	Quasi-elastic Raman scattering and free volume in isotropic pressure-densified atactic poly(methyl methacrylate) glasses Schmidt M, Brodin A, Jacobsson P, Maurer FHJ
1029 - 1039	Light scattering by fluctuations within a nematic wetting layer in a isotropic phase of a liquid crystal Sigel R, Strobl G
1040 - 1045	Calculation of the lifetime of positronium in polymers via molecular dynamics simulations Schmitz H, Muller-Plathe F
1046 - 1049	Induced nematic phase in a polymer/liquid crystal mixture Matsuyama A, Kato T
1050 - 1056	Gaussian model of protein folding Erman B, Dill K
1057 - 1058	Study of the ultrasonic relaxation and cis-trans isomerization in propyl formate: Evidence from low frequency spectrometry Mirzaev SZ, Khabibullaev PK, Kononenko VS, Saidov AA
1059 - 1060	Comment on "Molecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling" [J. Chem. Phys. 110, 8295 (1999)] Mezei M