Journal of Chemical Physics

Journal of Chemical Physics, Vol.109, No.17 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (64 articles)

7047 - 7050	Unanticipated confluences of seams of conical intersection : Reinvestigating intersecting potential-energy surfaces using new tools. I. C(P-3)+H-2 Yarkony DR
7051 - 7063	Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian. II. Numerical tests Fang JY, Hammes-Schiffer S
7064 - 7074	Semiclassical theory of electronically nonadiabatic dynamics : Results of a linearized approximation to the initial value representation Sun X, Wang HB, Miller WH
7075 - 7084	Correlated Monte Carlo electron-pair density for the atoms helium to neon Sarsa A, Galvez FJ, Buendia E
7085 - 7092	Efficient truncation strategies for multi-reference configuration interaction molecular energies and properties Palmieri P, Tarroni R, Mitrushenkov AO, Rettrup S
7093 - 7099	Noniterative local second order Moller-Plesset theory : Convergence with local correlation space Maslen PE, Head-Gordon M
7100 - 7104	Methods for geometry optimization of large molecules. I. An O(N-2) algorithm for solving systems of linear equations for the transformation of coordinates and forces Farkas O, Schlegel HB
7105 - 7112	VUV photochemistry of CH4 and isotopomers. I. Dynamics and dissociation pathway of the H/D-atom elimination channel Wang JH, Liu K
7113 - 7123	Electronic spectroscopy and dynamics of the monomer and Ar-n of 9-phenylfluorene Pitts JD, Knee JL
7124 - 7127	O- formation from O-2 via Rydberg-Rydberg electron transfer Nagesha K, Pinnaduwage LA
7128 - 7136	Symmetry-adapted filter diagonalization : Calculation of the vibrational spectrum of planar acetylene from correlation functions Chen RQ, Guo H, Liu L, Muckerman JT
7137 - 7146	Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions Fang WH, Peyerimhoff S, Beck C, Flothmann H, Schinke R, Suter HU, Huber JR
7147 - 7156	Matrix isolation study of the interaction of excited neon atoms with CCl4 : Infrared spectra of the ion products and of Cl2CCl center dot center dot Cl Lugez CL, Jacox ME, Johnson RD
7157 - 7168	Theoretical study of the OH-(H2O)(2) system : Nature and importance of three-body interactions Turki N, Milet A, Rahmouni A, Ouamerali O, Moszynski R, Kochanski E, Wormer PES
7169 - 7175	Microwave spectroscopy of the NBr radical in the X-3 Sigma(-) state Sakamaki T, Okabayashi T, Tanimoto M
7176 - 7184	Coupled cluster investigation of the electric-field-gradient-induced birefringence of H-2, N-2, C2H2, and CH4 Coriani S, Hattig C, Jorgensen P, Rizzo A, Ruud K
7185 - 7196	Electronic spectra of jet-cooled 1-phenylpyrrole : Large-amplitude torsional motion and twisted intramolecular charge-transfer phenomenon Okuyama K, Numata Y, Odawara S, Suzuka I
7197 - 7204	Calculated high-temperature partition function and related thermodynamic data for (H2O)-O-16 Harris GJ, Viti S, Mussa HY, Tennyson J
7205 - 7213	Dynamics of Hl photodissociation in the A band absorption via H-atom Doppler spectroscopy Gendron DJ, Hepburn JW
7214 - 7223	Infrared photophysics in an ion trap Stace AJ
7224 - 7237	Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H-2 -> HF+H reaction on two ab initio potential energy surfaces Castillo JF, Hartke B, Werner HJ, Aoiz FJ, Banares L, Martinez-Haya B
7238 - 7245	The near ultraviolet dissociation dynamics of azomethane : Correlated V-T energy disposal and product appearance times Bracker AS, North SW, Suits AG, Lee YT
7246 - 7251	Ab initio calculations of dipole polarizabilities of Na and K in their 3(2)D-state and determination of long-range coefficients for S+D molecular states of Na-2, K-2, and NaK Rerat M, Merawa M, Honvault-Bussery B
7252 - 7262	Density functional study of first row transition metal dihalides Wang SG, Schwarz WHE
7263 - 7285	Ab initio calculation of molecular energies including parity violating interactions Bakasov A, Ha TK, Quack M
7286 - 7299	Ab initio and regularized force fields of haloethanes : CH3CH2Cl, CH3CHCl2, CH3CF2Cl, and CH3CFCl2 Kuramshina GM, Weinhold F, Pentin YA
7300 - 7311	Proton tunneling in benzoic acid crystals at intermediate temperatures : Nuclear magnetic resonance and neutron scattering studies Neumann M, Brougham DF, McGloin CJ, Johnson MR, Horsewill AJ, Trommsdorff HP
7312 - 7318	Ab initio molecular dynamics simulations of liquid GaAs Godlevsky V, Chelikowsky JR
7319 - 7327	Phase measurement in a collinear pump probe experiment : Application to molecular dynamics studies in liquids Bousquet B, Canioni L, Sarger L
7328 - 7337	Optical spectroscopy of the Ag+ ion in NaF : Experimental results and analysis of manifestations of the Jahn-Teller effect Bill H, Hollingsworth GJ, McClure DS, Moine B, Pedrini C
7338 - 7348	An accurate equation of state for the exponential-6 fluid applied to dense supercritical nitrogen Fried LE, Howard WM
7349 - 7353	Universality in the fast orientational relaxation near isotropic-nematic transition Ravichandran S, Perera A, Moreau M, Bagchi B
7354 - 7361	Magnetic-field effects on the recombination fluorescence of anthracene cation and perfluorocarbon anions Grigoryants VM, McGrane SD, Lipsky S
7362 - 7371	Monte Carlo simulation of an ion-dipole mixture as a model of an electrical double layer Boda D, Chan KY, Henderson D
7372 - 7378	Temperature and pressure dependence of hydrogen bond strength : A perturbation molecular orbital approach Dougherty RC
7379 - 7393	Equilibrium structural model of liquid water : Evidence from heat capacity, spectra, density, and other properties Dougherty RC, Howard LN
7394 - 7404	Dynamic evidence of chemical and physical traps in H-bonded confined liquids Crupi V, Maisano G, Majolino D, Migliardo P, Venuti V
7405 - 7413	Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory Blas FJ, Vega LF
7414 - 7423	An ab initio study of specific solvent effects on the electronic coupling element in electron transfer reactions Henderson TM, Cave RJ
7424 - 7430	Exact calculation of the solvation energy of a pair of ions in polar media within the framework of the dielectric continuum model Miyazaki K, Tachiya M
7431 - 7442	Fluorescence interference noise in a two-site system : Excitation transfer dynamics from intensity fluctuations Szocs V, Kaufmann HF
7443 - 7449	A measure of the average cooperativity of a binding system Ben-Naim A
7450 - 7461	Determination of photofragment ion translational energy and angular distributions in an octopole ion guide : A case study of the Ar-2(+) and (N2O center dot H2O)(+) cluster ions Williams S, Chiu YH, Levandier DJ, Dressler RA
7462 - 7467	Responses of an immobilized-catalyst Belousov-Zabotinsky reaction system to electric fields Miyakawa K, Mizoguchi M
7468 - 7473	Distribution of solute at solid-liquid interface during solidification of melt Fukui K, Maeda K
7474 - 7485	Room-temperature fluorescence characteristics of single dye molecules adsorbed on a glass surface Weston KD, Carson PJ, Metiu H, Buratto SK
7486 - 7497	Restricted primitive model of an ionic solution confined to a plane Weis JJ, Levesque D, Caillol JM
7498 - 7505	On the influence of reactant's induced surface transformations in the behavior of a heterogeneously catalyzed dimer-monomer reaction model Albano EV
7506 - 7510	Vibrational spectrum of (CO)(2) on Cu(100) : Quantum calculations with 18 coupled modes Dzegilenko F, Bowman JM, Carter S
7511 - 7514	Infrared spectroscopy analysis of the local atomic structure in silica prepared by sol-gel Martinez JR, Ruiz F, Vorobiev YV, Perez-Robles F, Gonzalez-Hernandez J
7515 - 7521	A combined molecular dynamics ab initio study of H-2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces Hermansson K, Baudin M, Ensing B, Alfredsson M, Wojcik M
7522 - 7545	Optimizing electrostatic affinity in ligand-receptor binding : Theory, computation, and ligand properties Kangas E, Tidor B
7546 - 7555	The merging of the dielectric alpha- and beta-relaxations in poly(methyl methacrylate) Bergman R, Alvarez F, Alegria A, Colmenero J
7556 - 7566	Effect of electrostatic interactions on the structure and dynamics of a model polyelectrolyte. I. Diffusion Liu H, Skibinska L, Gapinski J, Patkowski A, Fischer EW, Pecora R
7567 - 7577	Structural evolution of phase-separating model colloidal liquids by Brownian dynamics computer simulation Lodge JFM, Heyes DM
7578 - 7582	Efficient sampling of solvent free energies in polymers van der Vegt NFA, Briels WJ
7583 - 7590	A Born-Green-Yvon integral equation theory for self-interacting lattice polymers Taylor MP, Lipson JEG
7591 - 7611	Stability study of icosahedral phases in diblock copolymer melt Roan JR, Shakhnovich EI
7612 - 7617	Molecular conformation of a polyaramid in nematic solution from small angle neutron scattering and comparison with theory Picken SJ, Noirez L, Luckhurst GR
7618 - 7624	Molecular and ionic interactions in poly(acrylonitrile)- and poly(methylmethacrylate)-based gel electrolytes Ostrovskii D, Brodin A, Torell LM, Appetecchi GB, Scrosati B
7625 - 7631	Low-temperature excess specific heat and fragility in polymers : Crystallinity dependence D'Angelo G, Tripodo G, Carini G, Bartolotta A, Di Marco G, Salvato G
7632 - 7643	On the perturbative estimates of the correlation energy from localized orbitals in periodic systems Reinhardt P, Malrieu JP
7644 - 7648	Droplet interaction in the spinodal decomposition of a fluid Kumaran V
7649 - 7649	Surface roughening: Kinetics, adsorbate-induced effects, and manifestation in catalytic reactions (vol 108, pg 4582, 1998) Zhdanov VP, Kasemo B