Journal of Chemical Physics

Journal of Chemical Physics, Vol.113, No.17 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (77 articles)

7031 - 7034	Quasimicrowave spectroscopy of nonpolar diatomic molecules by using optical phase-locked lasers Kumagai M, Kanamori H, Matsushita M, Kato T
7035 - 7046	Efficient free energy calculations by variationally optimized metric scaling: Concepts and applications to the volume dependence of cluster free energies and to solid-solid phase transitions Miller MA, Reinhardt WP
7047 - 7054	Mixed quantum-classical molecular dynamics: Aspects of the multithreads algorithm Wan CC, Schofield J
7055 - 7061	Electronic and vibronic contributions to two-photon absorption of molecules with multi-branched structures Macak P, Luo Y, Norman P, Agren H
7062 - 7071	Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H-2 and LiH Casida ME, Gutierrez F, Guan JG, Gadea FX, Salahub D, Daudey JP
7072 - 7083	Calculation of the two-dimensional vibrational response function Sung JY, Cho MH
7084 - 7096	Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule Cai ZL, Tozer DJ, Reimers JR
7097 - 7101	A simple method for deriving kinetic energy operators Wang XG, Carrington T
7102 - 7109	Generalized variational density functional perturbation theory Putrino A, Sebastiani D, Parrinello M
7110 - 7118	The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH Schwerdtfeger P, Brown JR, Laerdahl JK, Stoll H
7119 - 7130	Photodissociation of polarized diatomic molecules in the axial recoil limit: Control of atomic polarization Underwood JG, Powis I
7131 - 7139	Environment-induced corrections to the spin Hamiltonian as dynamic frequency shifts in nuclear magnetic resonance Karthik G, Kumar A
7140 - 7148	The initial implementation and applications of a general active space coupled cluster method Olsen J
7149 - 7157	Quantum yields and energy partitioning in the ultraviolet photodissociation of 1,2 dibromo-tetrafluoroethane (Halon-2402) Zou P, McGivern WS, Sorkhabi O, Suits AG, North SW
7158 - 7164	Quantum scattering calculations for the electronically nonadiabatic Br(P-2(1/2))+H-2 -> HBr+H reaction Takayanagi T, Kurosaki Y
7165 - 7177	Investigation of the vibrational dynamics of the HCN/CNH isomers through high order canonical perturbation theory Sugny D, Joyeux M, Sibert EL
7178 - 7181	Raman spectra of rhodium trimers in argon matrices Fang L, Shen XL, Chen XY, Lombardi JR
7182 - 7187	Quantum dynamics study of the Cl+D-2 reaction: Time-dependent wave packet calculations Yang BH, Tang BY, Yin HM, Han KL, Zhang JZH
7188 - 7196	Photoelectron spectroscopy of ammonia: Mode-dependent vibrational autoionization Bacon JA, Pratt ST
7197 - 7203	Binary nucleation of n-octane and i-octane Doster GJ, Schmitt JL, Bertrand GL
7204 - 7210	Photoabsorption spectra of argon cation clusters: Monte Carlo simulations using many-body polarization Gascon JA, Hall RW
7211 - 7223	Measurement of the electronic wave function: Separated atom wave function analysis of the R-dependent hyperfine constants of the iodine monochloride A state Barney WS, Western CM, Janda KC
7224 - 7236	The (A)over-tilde (2)Sigma(+) state of Ar center dot NO Lozeille J, Gamblin SD, Daire SE, Wright TG, Smith DM
7237 - 7251	The near ultraviolet spectrum of the FCO radical: Re-assignment of transitions and predissociation of the electronically excited state Howie WH, Lane IC, Orr-Ewing AJ
7252 - 7267	Structure and spectroscopy of the He2Cl2 van der Waals cluster Hernandez MI, Halberstadt N, Sands WD, Janda KC
7268 - 7272	Semiempirical tight binding method study of small Ge and Sn clusters Jo C, Lee K
7273 - 7275	Ro-vibrational levels for HF2+: The effect of rotation on vibrational splittings for proton transfer Hamilton IP, Wu XT, Carrington T
7276 - 7285	State-to-state and total rotational energy transfer rate constants for CN(B (2)Sigma(+),v=0,N)+He and C2N2 Guo JZ, Sadowski CM, Gao Q, Morgan FJ
7286 - 7291	Rydberg states of the allyl radical observed by two-photon resonant ionization spectroscopy Wu JC, Li RH, Chang JL, Chen YT
7292 - 7305	Intermultiplet interactions in normal and local mode molecules in the algebraic force-field expansion approach Sako T, Yamanouchi K, Iachello F
7306 - 7316	Calculation of the absolute hydration enthalpy and free energy of H+ and OH- Mejias JA, Lago S
7317 - 7329	Binary condensation in a supersonic nozzle Wyslouzil BE, Heath CH, Cheung JL, Wilemski G
7330 - 7344	Probing the effect of the H-2 rotational state in O(D-1)+H-2 -> OH+H: Theoretical dynamics including nonadiabatic effects and a crossed molecular beam study Gray SK, Balint-Kurti GG, Schatz GC, Lin JJ, Liu XH, Harich S, Yang XM
7345 - 7350	Density functional studies of UO22+ and AnF(6) (An=U, Np, and Pu) using scalar-relativistic effective core potentials Han YK, Hirao K
7351 - 7361	Semiclassical modeling of state-specific dissociation rates in diatomic gases Macheret SO, Adamovich IV
7362 - 7375	A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C 1s cross section of benzene Rennie EE, Kempgens B, Koppe HM, Hergenhahn U, Feldhaus J, Itchkawitz BS, Kilcoyne ALD, Kivimaki A, Maier K, Piancastelli MN, Polcik M, Rudel A, Bradshaw AM
7376 - 7383	Rovibrational spectroscopy of the v=6 manifold in (C2H2)-C-12 and (C2H2)-C-13 Srivastava HK, Conjusteau A, Mabuchi H, Callegari A, Lehmann KK, Scoles G, Silva ML, Field RW
7384 - 7397	Experimental studies of the NaK 1 (3)Delta state Huennekens J, Prodan I, Marks A, Sibbach L, Galle E, Morgus T, Li L
7398 - 7405	Vapor transport within the thermal diffusion cloud chamber Ferguson FT, Heist RH, Nuth JA
7406 - 7413	Theoretical study of the N(D-2)+O-2(X (3)Sigma(-)(g))-> O+NO reaction Braunstein M, Duff JW
7414 - 7431	Rovibrational structures of the pseudorotating lithium trimer Li-21(3): Rotationally resolved spectroscopy and ab initio calculations of the A E-2 ''<- X E-2(') system Keil M, Kramer HG, Kudell A, Baig MA, Zhu J, Demtroder W, Meyer W
7432 - 7436	Self-diffusion process in water: Spatial picture of single-particle density fluctuations Svishchev IM, Zassetsky AY
7437 - 7445	Quantum dynamics in condensed phases via extended modes and exact interaction propagator relations Schwartz SD
7446 - 7452	Exciplex absorptions and emissions in solid rare gases involving atomic hydrogen Eloranta J, Kunttu H
7453 - 7457	Motions of diaquahydrogen ions and phase transitions in dodecatungstophosphoric acid hexahydrate studied by H-1 nuclear magnetic resonance technique Sato S, Ido A, Ishida H
7458 - 7470	Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach Kovalenko A, Truong TN
7471 - 7478	Picosecond time-resolved resonance Raman observation of the iso-CH2I-I photoproduct from the "photoisomerization" reaction of diiodomethane in the solution phase Kwok WM, Ma CS, Parker AW, Phillips D, Towrie M, Matousek P, Phillips DL
7479 - 7487	Analysis of a dissipative resonant tunneling trap by temperature-dependent Langevin-Schrodinger equations Peskin U
7488 - 7491	A Gibbs ensemble Monte Carlo study of phase coexistence in the solvent primitive model Kristof T, Boda D, Szalai I, Henderson D
7492 - 7501	Equation of state and temperature measurements for shocked nitromethane Winey JM, Duvall GE, Knudson MD, Gupta YM
7502 - 7510	Preferential solvation in supercritical fluids: An integral equation study Egorov SA
7511 - 7518	Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level Baldridge KK, Jonas V
7519 - 7529	Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems Baldridge KK, Jonas V, Bain AD
7530 - 7545	The Yang-Yang relation and the specific heats of propane and carbon dioxide Orkoulas G, Fisher ME, Ustun C
7546 - 7553	Wave-packet dynamics in a cyanine dye molecule excited with femtosecond chirped pulses Misawa K, Kobayashi T
7554 - 7563	Mesoscopic bead-and-spring model of hard spherical particles in a rubber matrix. I. Hydrodynamic reinforcement Raos G, Allegra G
7564 - 7570	Characterization of surface defects on MgO thin films by ultraviolet photoelectron and metastable impact electron spectroscopies Kolmakov A, Stultz J, Goodman DW
7571 - 7577	Temperature dependence of electron transmission through organized organic thin films Haran A, Dimitrov D, Trakhtenberg S, Naaman R
7578 - 7581	Optical activity effects in second harmonic generation from anisotropic chiral thin films Sioncke S, Van Elshocht S, Verbiest T, Persoons A, Kauranen M, Phillips KES, Katz TJ
7582 - 7587	A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface Kang JK, Musgrave CB
7588 - 7592	Two- and N-step correlated models for the analysis of molecular dynamics trajectories of linear molecules in silicalite Demontis P, Suffritti GB, Tilocca A
7593 - 7597	Effect of charge transfer interaction and disorderness on transport properties of polyaniline systems Chakrabarti S, Bhattacharya SN, Banerjee D, Bhattacharyya R
7598 - 7605	Bimolecular recombination quenching in langmuir Blodgett multilayers Elliott JE, Jeong IS, Scott K, Donovan KJ, Wilson EG
7606 - 7612	Influence of electric field on interwell tunneling rate in quasi two dimensional organic quantum wells Donovan KJ, Elliott JE, Jeong IS, Scott K, Wilson EG
7613 - 7620	On the non-Arrhenius temperature dependence of the interwell electron tunneling rate in quasi two dimensional organic quantum wells Jeong IS, Scott K, Donovan KJ, Wilson EG
7621 - 7626	H-1 NMR study of the local magnetic field gradients in evoluting porous structures. An application to cement gels Leventis A, Papavassiliou G, Fardis M, Milia F, Chaniotakis E, Dolinsek J, Apih T
7627 - 7634	Triplet states in a series of Pt-containing ethynylenes Wilson JS, Kohler A, Friend RH, Al-Suti MK, Al-Mandhary MRA, Khan MS, Raithby PR
7635 - 7639	Diffusional behavior of polypeptides in the thermotropic liquid crystalline state as studied by the pulse field-gradient spin-echo H-1 nuclear magnetic resonance method Yin YG, Zhao CH, Kuroki S, Ando I
7640 - 7645	Effects of mechanical stress on the volume phase transition of poly(N-isopropylacrylamide) based polymer gels Takigawa T, Araki H, Takahashi K, Masuda T
7646 - 7651	Ring comb copolymer brushes Flikkema E, Subbotin A, ten Brinke G
7652 - 7655	Small-world Rouse networks as models of cross-linked polymers Jespersen S, Sokolov IM, Blumen A
7656 - 7662	A mesoscale strength model for silica-filled polydimethylsiloxane based on atomistic forces obtained from molecular dynamics simulations Hanson DE
7663 - 7671	Energetic frustration and the nature of the transition state in protein folding Shea JE, Onuchic JN, Brooks CL
7672 - 7688	Colloidal electrolyte friction and sedimentation: A mode-coupling approach Kollmann M, Nagele G
7689 - 7701	Interfaces, wetting, and capillary nematization of a hard-rod fluid: Theory for the Zwanzig model van Roij R, Dijkstra M, Evans R
7702 - 7711	Time scales and pathways for kinetic energy relaxation in solvated proteins: Application to carbonmonoxy myoglobin Sagnella DE, Straub JE, Thirumalai D
7712 - 7712	A new potential surface and quasiclassical trajectory study of H+H2O -> OH+H-2 (vol 113, pg 3150, 2000) Wu GS, Schatz GC, Lendvay G, Fang DC, Harding LB