Journal of Chemical Physics

Journal of Chemical Physics, Vol.113, No.19 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (55 articles)

8401 - 8403	Direct ab initio variational calculation of vibrational energies of the H2O center dot Cl- complex and resolution of experimental differences Irle S, Bowman JM
8404 - 8429	Triplet state solvation dynamics: Basics and applications Richert R
8430 - 8433	Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory and ab initio methods Timoshkin A, Frenking G
8434 - 8443	The ground state of harmonium Cioslowski J, Pernal K
8444 - 8456	Simulation and extrapolation of coexistence properties with single-phase and two-phase ensembles Escobedo FA
8457 - 8463	On the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair natural orbital CI guide functions Luchow A, Fink RF
8464 - 8471	Analytical unitary bounds on quantum dynamics: Design of optimum NMR experiments in two-spin-1/2 systems Untidt TS, Nielsen NC
8472 - 8477	A method to improve the agreement between calculated and observed vibrational frequencies after scaling of a quantum mechanical force field Arenas JF, Centeno SP, Marcos JI, Otero JC, Soto J
8478 - 8489	Excitation energies of dissociating H-2: A problematic case for the adiabatic approximation of time-dependent density functional theory Gritsenko OV, van Gisbergen SJA, Gorling A, Baerends EJ
8490 - 8502	The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach Kowalski K, Piecuch P
8503 - 8513	New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states Ivanov VV, Adamowicz L
8514 - 8520	Accurate atomic line wavelengths from astronomical sky spectra Slanger TG, Huestis DL, Cosby PC, Osterbrock DE
8521 - 8530	Hydration shell structure of the OH-(H2O)(n=1-15) clusters from a model potential energy function Vegiri A, Shevkunov SV
8531 - 8540	A theoretical and experimental study of the ethyl-p-aminobenzoate (H2O)(n) (n=1-4) complexes Fernandez JA, Longarte A, Unamuno I, Castano F
8541 - 8548	Experimental and theoretical study of methyl-p-aminobenzoate/ammonia complexes. I. MAB(NH3)(1) Fernandez JA, Longarte A, Unamuno I, Castano F
8549 - 8555	Experimental and theoretical study of methyl-p-aminobenzoate/ammonia complexes. II. MAB(NH3)(2-4) Longarte A, Fernandez JA, Unamuno I, Castano F
8556 - 8560	A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO Li YM, Francisco JS, Peterson KA
8561 - 8566	Collision-induced dissociation dynamics in O-2(+)+Ne(Ar) collisions: The role of electronic excitation Dressler RA, Chiu YH, Levandier DJ, Ng CY
8567 - 8573	Vibrational relaxation in pyridine upon supersonic expansion Maris A, Favero LB, Danieli R, Favero PG, Caminati W
8574 - 8579	Reactions of O-2(+) with OH-isoprene adduct isomers: Exothermicity, product ions, and rate constants Zhang RY, Lei WF
8580 - 8588	The spectroscopy of AgF: CASSCF+CASPT2 calculations on the lowest (3)Sigma(+), (1)Sigma(+), (3)Pi, (1)Pi, (3)Delta, and (1)Delta excited states Ramirez-Solis A, Daudey JP
8589 - 8593	The origin of Lambda-doubling effect for the B (1)Pi and D (1)Pi states of NaK Adamson SO, Zaitsevskii A, Pazyuk EA, Stolyarov AV, Tamanis M, Ferber R, Cimiraglia R
8594 - 8607	Magnetic rotation molecular spectroscopy using an oscillating field Boone CD, Dalby FW, Ozier I
8608 - 8614	Excited states and photodissociation dynamics of the triiodine radical (I-3) Choi H, Taylor TR, Bise RT, Hoops AA, Neumark DM
8615 - 8630	Simulation of nanoscale density fluctuations Reiss H, Bowles RK
8631 - 8636	Momentum space densities for the beryllium isoelectronic series Galvez FJ, Buendia E, Sarsa A
8637 - 8642	Interference effects in the predissociation of the Cs2C (1)Pi(u) and (2)(3)Pi(u) states through the dissociative (2)(3)Sigma(+)(u) state Kimura Y, Lefebvre-Brion H, Kasahara S, Kato H, Baba M, Lefebvre R
8643 - 8655	Crossed beam reaction of cyano radicals with hydrocarbon molecules. III. Chemical dynamics of vinylcyanide (C2H3CN;X (1)A(')) formation from reaction of CN(X (2)Sigma(+)) with ethylene, C2H4(X (1)A(g)) Balucani N, Asvany O, Chang AHH, Lin SH, Lee YT, Kaiser RI, Osamura Y
8656 - 8666	Crossed beam reaction of cyano radicals with hydrocarbon molecules. IV. Chemical dynamics of cyanoacetylene (HCCCN; X (1)Sigma(+)) formation from reaction of CN(X (2)Sigma(+)) with acetylene, C2H2(X (1)Sigma(+)(g)) Huang LCL, Asvany O, Chang AHH, Balucani N, Lin SH, Lee YT, Kaiser RI, Osamura Y
8667 - 8670	Diamagnetism of helium Bruch LW, Weinhold F
8671 - 8679	Facilitated spin models, mode coupling theory, and ergodic-nonergodic transitions Pitts SJ, Young T, Andersen HC
8680 - 8685	Ga+, In+, and Tl+ impurities in alkali halide crystals: Distortion trends Aguado A
8686 - 8692	Excluded volume effects on the diffusion-influenced reaction: The many-particle kernel approach Lee J, Sung J, Lee S
8693 - 8699	A theoretical investigation of the temperature dependence of the optical Kerr effect and Raman spectroscopy of liquid CS2 Ji XD, Ahlborn H, Space B, Moore PB
8700 - 8705	Matrix infrared spectra and quantum chemical calculations of the MCO- (M = Si, Ge, Sn) anions Zhang LN, Dong J, Zhou MF
8706 - 8716	Evidence for nonideality in the fundamental liquid mixture (Ar-36+Ar-40) Rebelo LPN, Dias FA, Lopes JNC, Calado JCG, da Ponte MN, Jancso G
8717 - 8718	A nonperturbative density functional analysis for nonuniform Lennard-Jones fluid Zhou SQ
8719 - 8723	Inhomogeneous mixture system: A density functional formalism based on the universality of the free energy density functional Zhou SQ
8724 - 8735	Static zero field splitting effects on the electronic relaxation of paramagnetic metal ion complexes in solution Rast S, Fries PH, Belorizky E
8736 - 8745	Single-particle dynamics in dimethyl-sulfoxide/water eutectic mixture by neutron scattering Cabral JT, Luzar A, Teixeira J, Bellissent-Funel MC
8746 - 8752	The effects of temperature and morphology on electron transmission and stimulated desorption of H- from thin hydrocarbon films Bass AD, Parenteau L, Weik F, Sanche L
8753 - 8761	Open-system quantum dynamics for gas-surface scattering: Nonlinear dissipation and mapped Fourier grid methods Nest M, Saalfrank P
8762 - 8773	Energy disposal in collisions of nitric oxide with molecular adlayers on transition metal single crystal surfaces: Rotational energy disposal Ainsworth MK, McCombie J, McCoustra MRS, Chesters MA
8774 - 8782	Calculation of the refractive indices in the optically anomalous crystal of 1,5-dichloro-2,3-dinitrobenzene Munn RW
8783 - 8790	Fourier transform infrared and dielectric study of water-C12E4 liquid crystals Caponetti E, D'Angelo P, Pedone L, Liveri VT
8791 - 8799	Diffusion of isobutane in silicalite studied by transition path sampling Vlugt TJH, Dellago C, Smit B
8800 - 8806	Atomic indentation and friction of self-assembled monolayers by hybrid molecular simulations Leng YS, Jiang SY
8807 - 8816	Effect of foreign particles on the growth of faceted crystal faces Liu XY
8817 - 8826	Surface charge induced modifications of the structure and dynamics of mixed dipolar liquids at solid-liquid interfaces: A molecular dynamics simulation study Senapati S, Chandra A
8827 - 8832	Sum-frequency generation (SFG) vibrational spectroscopy of side alkyl chain structures of polyimide surfaces Oh-e M, Lvovsky AI, Wei X, Shen YR
8833 - 8840	Rheology of lubricant basestocks: A molecular dynamics study of C-30 isomers Moore JD, Cui ST, Cochran HD, Cummings PT
8841 - 8847	Self-consistent integral equation theory for semiflexible chain polyelectrolyte solutions Shew CY, Yethiraj A
8848 - 8851	Novel mechanism of fast relaxation of photo-induced anisotropy in a poly(malonic esters) containing p-cyanoazobenzene Joo WJ, Shin HD, Oh CH, Song SH, Kim PS, Ko BS, Han YK
8852 - 8853	Photoelectron spectroscopy of SnO- Davico GE, Ramond TM, Lineberger WC
8854 - 8854	Femtosecond stimulated emission pumping: Characterization of the I-2(-) ground state" (vol 112, pg 8847, 2000) Zanni MT, Davis AV, Frischkorn C, Elhanine M, Neumark DM