Journal of Chemical Physics

Journal of Chemical Physics, Vol.109, No.11 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (65 articles)

4135 - 4138	Direct observation of infrared band intensity transfer between coadsorbates having widely separated oscillator frequencies : Intermixed NO/CO adlayers on ordered iridium electrodes Weaver MJ, Tang C, Zou SZ, Severson MW
4139 - 4146	The calculation of free-energy differences by constrained molecular-dynamics simulations den Otter WK, Briels WJ
4147 - 4155	Analytical energy gradients in second-order Moller-Plesset perturbation theory for extended systems Hirata S, Iwata S
4156 - 4163	Approximate one-electron density matrix functionals for the electron-electron repulsion energy from the hypervirial theorem Cioslowski J, Lopez-Boada R
4164 - 4170	Liouville's theorems, Gibbs' entropy, and multifractal distributions for nonequilibrium steady states Hoover WG
4171 - 4181	Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals : Application to symmetry breaking in O-4(+) Sherrill CD, Krylov AI, Byrd EFC, Head-Gordon M
4182 - 4189	Smoluchowski equation with a sink term : Analytical solutions for the rate constant and their numerical test Berezhkovskii AM, D'yakov YA, Zitserman VY
4190 - 4200	On the semiclassical description of quantum coherence in thermal rate constants Sun X, Wang HB, Miller WH
4201 - 4208	Interfacing relativistic and nonrelativistic methods. II. Investigation of a low-order approximation Dyall KG
4209 - 4223	Analytical evaluation of energy derivatives in extended systems. I. Formalism Sun JQ, Bartlett RJ
4224 - 4236	Initial vibrational level distribution of HCN[X-1 Sigma(+)(v(1)0v(3))] from the CN(X-2 Sigma(+))+H-2 -> HCN+H reaction Bethardy GA, Northrup FJ, He G, Tokue I, Macdonald RG
4237 - 4245	Collisional removal of O-2(b(1)Sigma(+)(g),v=1,2) by O-2, N-2, and CO2 Bloemink HI, Copeland RA, Slanger TG
4246 - 4251	A selected-ion-flow-drift-tube study of charge transfer processes between atomic, molecular, and dimer ion projectiles and polyatomic molecules ethane, propane, and n-butane Praxmarer C, Hansel A, Lindinger W, Herman Z
4252 - 4257	A new phosphorus bearing derivative of the methyl radical, CH2CP, studied by microwave spectroscopy and ab initio calculation Ahmad IK, Ozeki H, Saito S, Botschwina P
4258 - 4266	Solvation of the Li+-Cl--Li+ triple ion in the gas phase Jarek RL, Denson SC, Shin SK
4267 - 4280	An ab initio study of the monoxides and dioxides of sodium Elliott SD, Ahlrichs R
4281 - 4289	Ab initio potential energy surface by modified Shepard interpolation : Application to the CH3+H-2 -> CH4+H reaction Takata I, Taketsugu T, Hirao K, Gordon MS
4290 - 4301	Molecular-beam infrared-infrared double-resonance spectroscopy study of the vibrational dynamics of the acetylenic C-H stretch of propargyl amine Andrews AM, Fraser GT, Pate BH
4302 - 4315	Doorway state enhanced intramolecular vibrational energy redistribution in the asymmetric =CH2 hydride stretch of methyl vinyl ether Cupp S, Lee CY, McWhorter D, Pate BH
4316 - 4326	Intramolecular vibrational energy redistribution in the acetylenic C-H and hydroxyl stretches of propynol Hudspeth E, McWhorter DA, Pate BH
4327 - 4334	An ab initio molecular orbital study of even-membered hydrogen cluster cations : H-6(+), H-8(+), H-10(+), H-12(+), and H-14(+) Kurosaki Y, Takayanagi T
4335 - 4341	Real-time control of electronic motion : Application to NaI Gronager M, Henriksen NE
4342 - 4360	Dynamics of neutral cluster growth and cluster ion fragmentation for toluene/water, aniline/argon, and 4-fluorostyrene/argon clusters : Covariance mapping of the mass spectral data Foltin M, Stueber GJ, Bernstein ER
4361 - 4366	The C <- X transition in Ar center dot NO, Kr center dot NO, and Xe center dot NO studied using resonance-enhanced multiphoton ionization spectroscopy Mack P, Dyke JM, Smith DM, Wright TG, Meyer H
4367 - 4377	Ion imaging studies of the Cl(P-2(J)) and Br(P-2(J)) atomic products resulting from BrCl photodissociation in the wavelength range 235-540 nm Cooper MJ, Jackson PJ, Rogers LJ, Orr-Ewing AJ, Whitaker BJ
4378 - 4383	The intermolecular vibrations of the NO dimer East ALL, McKellar ARW, Watson JKG
4384 - 4388	Dissociation energies of the Ga-2, In-2, and GaIn molecules Balducci G, Gigli G, Meloni G
4389 - 4395	Anion photoelectron spectroscopy of I-2(-) and I-2(-)center dot Ar-n (n = 1-14, 16, 20) clusters Asmis KR, Taylor TR, Xu CS, Neumark DM
4396 - 4406	The rotational spectrum of a highly vibrationally mixed quantum state. 1. Intramolecular vibrational energy redistribution (IVR) exchange narrowing of the rotational spectrum Pate BH
4407 - 4414	The rotational spectrum of highly vibrationally mixed quantum states of propynol near 3330 cm(-1) Green D, Holmberg R, Lee CY, McWhorter DA, Pate BH
4415 - 4427	Femtosecond dynamics of photoinduced molecular detachment from halogenated alkanes. I. Transition state dynamics and product channel coherence Marvet U, Zhang QG, Brown EJ, Dantus M
4428 - 4442	Femtosecond dynamics of photoinduced molecular detachment from halogenated alkanes. II. Asynchronous concerted elimination of I-2 from CH2I2 Zhang QG, Marvet U, Dantus M
4443 - 4447	Evidence for the OH(A) formation in photo-initiated reaction of HBr center dot N2O cluster Ohoyama H, Sawai T, Tsuboi S, Kasai T
4448 - 4455	Ab initio all-electron fully relativistic Dirac-Fock-Breit calculations for molecules of the superheavy transactinide elements : Rutherfordium tetrachloride Malli GL, Styszynski J
4456 - 4470	Theoretical study of the rovibrational energy spectrum and the numbers and densities of bound vibrational states for the system HCO+/HOC+ Mladenovic M, Schmatz S
4471 - 4477	S 2p photoexcitation spectra of SO2 at high resolution Gedat E, Puttner R, Domke M, Kaindl G
4478 - 4486	Raman scattering from a Brownian oscillator with nonohmic Drude dissipation : Applications to continuous wave, impulsive, and noisy excitation Ulness DJ, Kirkwood JC, Albrecht AC
4487 - 4491	Shear induced diffusive mixing in simulations of dense Couette flow of rough, inelastic hard spheres Zamankhan P, Tafreshi HV, Polashenski W, Sarkomaa P, Hyndman CL
4492 - 4497	Molecular dynamics simulations of the homogeneous nucleation of UF, and SF, molecules : Effects of the intramolecular vibrational relaxations on the nucleation rates Tanimura S, Yasuoka K, Ebisuzaki T
4498 - 4507	A comprehensive study of the phase diagram of symmetrical hard-core Yukawa mixtures Caccamo C, Costa D, Pellicane G
4508 - 4517	A stochastic simulation scheme for studying pore volume trapping in a structure of growing particles Sotirchos SV, Tomadakis M
4518 - 4522	Self-diffusion in fluid carbon dioxide at high pressures Gross T, Buchhauser J, Ludemann HD
4523 - 4532	Nonperturbative analytic approach to the interaction of intense ultrashort chirped pulses with molecules in solution : Picture of "moving" potentials Fainberg BD
4533 - 4545	Critical viscosity of the ionic mixture triethyl n-hexyl ammonium triethyl n-hexyl borate in diphenyl ether Wiegand S, Berg RF, Sengers JMHL
4546 - 4551	Molecular multipole moments of water molecules in ice Ih Batista ER, Xantheas SS, Jonsson H
4552 - 4561	Polar orientational phase transition and differential dielectric constant of smectic monolayers on a water surface Wu CX, Ou-Yang Z, Iwamoto M
4562 - 4568	Valence distribution and structural distortions in MMX chain compounds Borshch SA, Prassides K, Robert V, Solonenko AO
4569 - 4575	The computer simulation of correlated electron transfer across the electrode/electrolyte interface involving multiple redox species Calhoun A, Voth GA
4576 - 4586	Density distributions of diatoms in carbon nanotubes : A grand canonical Monte Carlo study Khan IA, Ayappa KG
4587 - 4591	Electrorheology of miscible blended liquid crystalline polymer : A dielectric property approach Kawai A, Ide Y, Inoue A, Ikazaki F
4592 - 4601	Semi-flexible polymers at a liquid-liquid interface : Self-consistent field calculations van Eijk MCP, Leermakers FAM
4602 - 4616	Theory for the conformational changes of double-stranded chain molecules Chen SJ, Dill KA
4617 - 4623	Effective interactions between rigid polyelectrolytes and like-charged planar surfaces Mashl RJ, Gronbech-Jensen N
4624 - 4637	Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains Perpete EA, Andre JM, Champagne B
4638 - 4645	Molecular-dynamics simulation of polymer ordering. 1. Crystallization from vapor phase Yamamoto T
4646 - 4650	Monte Carlo simulations of asymmetric polymer blends Olaj OF, Petrik T, Zifferer G
4651 - 4658	Analyses of the local order in poly(ethylene terephthalate) in the glassy state by two-dimensional solid-state C-13 spin diffusion nuclear magnetic resonance spectroscopy Kaji H, Horii F
4659 - 4669	Integral equation theory of flexible polyelectrolytes. I. Debye-Huckel approach Dymitrowska M, Belloni L
4670 - 4674	Nuclear magnetic resonance study of the internal magnetic field distribution in water base ionic and surfacted ferrofluids Gonzalez CE, Pusiol DJ, Neto AMF, Ramia M, Bee A
4675 - 4686	The isotropic-nematic phase transition in a fluid of square well spherocylinders Williamson DC, del Rio F
4687 - 4688	Stability and structure of Ni+Arn and Pt+Arn clusters Velegrakis M, Froudakis GE, Farantos SC
4689 - 4690	Improvement of the adiabatic phase integral for the Landau-Zener-type curve crossing Zhu CY, Nakamura H
4691 - 4692	Geometrical factors of two-photon absorption for the determination of alignment and orientation Mo YX, Suzuki T
4693 - 4694	Comment on a critique of the instantaneous normal mode (INM) approach to diffusion [J. Chem. Phys. 107, 4618 (1997)] Keyes T, Li WX, Zurcher U
4695 - 4696	Response to "Comment on a critique of the instantaneous normal mode (INM) approach to diffusion" [J. Chem. Phys, 109, 4693 (1998)] Gezelter JD, Rabani E, Berne BJ