The Journal of Chemical Physics, 2000, V 113, N 17, 1 November.

TE Quasimicrowave spectroscopy of nonpolar diatomic molecules by
using optical phase-locked lasers
AU Motohiro Kumagai, Hideto Kanamori, Michio Matsushita,
and Tatsuhisa Kato
PP 7031-7034


TE 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 AU Mark A.Miller and William P.Reinhardt PP 7035-7046 TE Mixed quantum-classical molecular dynamics: Aspects of the multithreads algorithm AU Chun-Cheng Wan and Jeremy Schofield PP 7047-7054 TE Electronic and vibronic contributions to two-photon absorption of molecules with multi-branched structures AU Peter Macak, Yi Luo, Patrick Norman, and Hans Agren PP 7055-7061 TE 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 AU Mark E.Casida, Fabien Gutierrez, Jingang Guan, Florent-Xavier Gadea, Dennis Salahub, and Jean-Pierre Daudey PP 7062-7071 TE Calculation of the two-dimensional vibrational response function AU Jaeyoung Sung and Minhaeng Cho PP 7072-7083 TE Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule AU Zheng-Li Cai, David J.Tozer, and Jeffrey R.Reimers PP 7084-7096 TE A simple method for deriving kinetic energy operators AU Xiao-Gang Wang and Tucker Carrington, Jr. PP 7097-7101 TE Generalized variational density functional perturbation theory AU Anna Putrino, Daniel Sebastiani, and Michele Parrinello PP 7102-7109 TE The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH AU Peter Schwerdtfeger, J.Reuben Brown, Jon K.Laerdahl, and Hermann Stoll PP 7110-7118 TE Photodissociation of polarized diatomic molecules in the axial recoil limit: Control of atomic polarization AU Jonathan G.Underwood and Ivan Powis PP 7119-7130 TE Environment-induced corrections to the spin Hamiltonian as dynamic frequency shifts in nuclear magnetic resonance AU G.Karthik and Anil Kumar PP 7131-7139 TE The initial implementation and applications of a general active space coupled cluster method AU Jeppe Olsen PP 7140-7148 TE Quantum yields and energy partitioning in the ultraviolet photodissociation of 1,2 dibromo-tetrafluoroethane (Halon-2402) AU Peng Zou, W.Sean McGivern, Osman Sorkhabi, Arthur G.Suits, and Simon W.North PP 7149-7157 TE Quantum scattering calculations for the electronically nonadiabatic Br(^{2}P_{1/2})+H_{2}-->HBr+H reaction AU Toshiyuki Takayanagi and Yuzuru Kurosaki PP 7158-7164 TE Investigation of the vibrational dynamics of the HCN/CNH isomers through high order canonical perturbation theory AU Dominique Sugny, Marc Joyeux, and Edwin L.Sibert III PP 7165-7177 TE Raman spectra of rhodium trimers in argon matrices AU Li Fang, Xiaole Shen, Xiaoyu Chen, and John R.Lombardi PP 7178-7181 TE Quantum dynamics study of the Cl+D_{2} reaction: Time-dependent wave packet calculations AU Ben-Hui Yang, Bi-Yu Tang, Hong-Ming Yin, Ke-Li Han, and John Z.H.Zhang PP 7182-7187 TE Photoelectron spectroscopy of ammonia: Mode-dependent vibrational autoionization AU J.A.Bacon and S.T.Pratt PP 7188-7196 TE Binary nucleation of n-octane and i-octane AU G.Jay Doster, John L.Schmitt, and Gary L.Bertrand PP 7197-7203 TE Photoabsorption spectra of argon cation clusters: Monte Carlo simulations using many-body polarization AU Jose A.Gascon and Randall W.Hall PP 7204-7210 TE Measurement of the electronic wave function: Separated atom wave function analysis of the R-dependent hyperfine constants of the iodine monochloride A state AU William S.Barney, Colin M.Western, and Kenneth C.Janda PP 7211-7223 TE The A~ ^{2}Sigma^{+} state of Ar-NO AU Jerome Lozeille, Stuart D.Gamblin, Sophia E.Daire, Timothy G.Wright, and David M.Smith PP 7224-7236 TE The near ultraviolet spectrum of the FCO radical: Re-assignment of transitions and predissociation of the electronically excited state AU Wendy H.Howie, Ian C.Lane, and Andrew J.Orr-Ewing PP 7237-7251 TE Structure and spectroscopy of the He_{2}Cl_{2} van der Waals cluster AU Marta I.Hernandez, Nadine Halberstadt, William D.Sands, and Kenneth C.Janda PP 7252-7267 TE Semiempirical tight binding method study of small Ge and Sn clusters AU Chulsu Jo and Keeyung Lee PP 7268-7272 TE Ro-vibrational levels for HF_{2}^{+}: The effect of rotation on vibrational splittings for proton transfer AU I.P.Hamilton, Xudong T.Wu, and Tucker Carrington, Jr. PP 7273-7275 TE State-to-state and total rotational energy transfer rate constants for CN(B ^{2}Sigma^{+},v=0,N)+He and C_{2}N_{2} AU Jingzhong Guo, C.M.Sadowski, Q.Gao, and F.J.Morgan PP 7276-7285 TE Rydberg states of the allyl radical observed by two-photon resonant ionization spectroscopy AU Jen-Chieh Wu, Runhua Li, Jia-lin Chang, and Yit-Tsong Chen PP 7286-7291 TE Intermultiplet interactions in normal and local mode molecules in the algebraic force-field expansion approach AU Tokuei Sako, Kaoru Yamanouchi, and Francesco Iachello PP 7292-7305 TE Calculation of the absolute hydration enthalpy and free energy of H^{+} and OH^{-} AU J.A.Mejias and S.Lago PP 7306-7316 TE Binary condensation in a supersonic nozzle AU Barbara E.Wyslouzil, Christopher H.Heath, Janice L.Cheung, and Gerald Wilemski PP 7317-7329 TE Probing the effect of the H_{2} rotational state in O(^{1}D)+H_{2}-->OH+H: Theoretical dynamics including nonadiabatic effects and a crossed molecular beam study AU Stephen K.Gray, Gabriel G.Balint-Kurti, George C.Schatz, Jim J.Lin, Xianghong Liu, Steve Harich, and Xueming Yang PP 7330-7344 TE Density functional studies of UO_{2}^{2+} and AnF_{6} (An=U, Np, and Pu) using scalar-relativistic effective core potentials AU Young-Kyu Han and Kimihiko Hirao PP 7345-7350 TE Semiclassical modeling of state-specific dissociation rates in diatomic gases AU Sergey O.Macheret and Igor V.Adamovich PP 7351-7361 TE A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C 1s cross section of benzene AU E.E.Rennie, B.Kempgens, H.M.Koeppe, U.Hergenhahn, J.Feldhaus, B.S.Itchkawitz, A.L.D.Kilcoyne, A.Kivimaeki, K.Maier, M.N.Piancastelli, M.Polcik, A.Ruedel, and A.M.Bradshaw PP 7362-7375 TE Rovibrational spectroscopy of the v=6 manifold in ^{12}C_{2}H_{2} and ^{13}C_{2}H_{2} AU H.K.Srivastava, A.Conjusteau, H.Mabuchi, A.Callegari, K.K.Lehmann, G.Scoles, M.L.Silva, and R.W.Field PP 7376-7383 TE Experimental studies of the NaK 1 ^{3}Delta state AU J.Huennekens, I.Prodan, A.Marks, L.Sibbach, E.Galle, T.Morgus, and Li Li PP 7384-7397 TE Vapor transport within the thermal diffusion cloud chamber AU Frank T.Ferguson, Richard H.Heist, and Joseph A.Nuth III PP 7398-7405 TE Theoretical study of the N(^{2}D)+O_{2}(X ^{3}Sigma_{g}^{-})-->O+NO reaction AU M.Braunstein and J.W.Duff PP 7406-7413 TE Rovibrational structures of the pseudorotating lithium trimer ^{21}Li_{3}: Rotationally resolved spectroscopy and ab initio calculations of the A ^{2}E"<-X ^{2}E' system AU M.Keil, H.-G.Kraemer, A.Kudell, M.A.Baig, J.Zhu, W.Demtroeder, and W.Meyer PP 7414-7431 TE Self-diffusion process in water: Spatial picture of single-particle density fluctuations AU Igor M.Svishchev and Alexander Yu.Zassetsky PP 7432-7436 TE Quantum dynamics in condensed phases via extended modes and exact interaction propagator relations AU Steven D.Schwartz PP 7437-7445 TE Exciplex absorptions and emissions in solid rare gases involving atomic hydrogen AU Jussi Eloranta and Henrik Kunttu PP 7446-7452 TE Motions of diaquahydrogen ions and phase transitions in dodecatungstophosphoric acid hexahydrate studied by ^{1}H nuclear magnetic resonance technique AU Setsuko Sato, Akiko Ido, and Hiroyuki Ishida PP 7453-7457 TE Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach AU Andriy Kovalenko and Thanh N.Truong PP 7458-7470 TE Picosecond time-resolved resonance Raman observation of the iso-CH_{2}I-I photoproduct from the "photoisomerization" reaction of diiodomethane in the solution phase AU Wai Ming Kwok, Chensheng Ma, Anthony W.Parker, David Phillips, Michael Towrie, Pavel Matousek, and David Lee Phillips PP 7471-7478 TE Analysis of a dissipative resonant tunneling trap by temperature-dependent Langevin-Schroedinger equations AU Uri Peskin PP 7479-7487 TE A Gibbs ensemble Monte Carlo study of phase coexistence in the solvent primitive model AU Tamas Kristof, Dezsoe Boda, Istvan Szalai, and Douglas Henderson PP 7488-7491 TE Equation of state and temperature measurements for shocked nitromethane AU J.M.Winey, G.E.Duvall, M.D.Knudson, and Y.M.Gupta PP 7492-7501 TE Preferential solvation in supercritical fluids: An integral equation study AU S.A.Egorov PP 7502-7510 TE Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level AU Kim K.Baldridge and Volker Jonas PP 7511-7518 TE Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems AU Kim K.Baldridge, Volker Jonas, and Alex D.Bain PP 7519-7529 TE The Yang-Yang relation and the specific heats of propane and carbon dioxide AU G.Orkoulas, Michael E.Fisher, and Cevat Uestuen PP 7530-7545 TE Wave-packet dynamics in a cyanine dye molecule excited with femtosecond chirped pulses AU Kazuhiko Misawa and Takayoshi Kobayashi PP 7546-7553 TE Mesoscopic bead-and-spring model of hard spherical particles in a rubber matrix. I. Hydrodynamic reinforcement AU Guido Raos and Giuseppe Allegra PP 7554-7563 TE Characterization of surface defects on MgO thin films by ultraviolet photoelectron and metastable impact electron spectroscopies AU A.Kolmakov, J.Stultz, and D.W.Goodman PP 7564-7570 TE Temperature dependence of electron transmission through organized organic thin films AU Avner Haran, Dimitre Dimitrov, Sofia Trakhtenberg, and Ron Naaman PP 7571-7577 TE Optical activity effects in second harmonic generation from anisotropic chiral thin films AU Sonja Sioncke, Sven Van Elshocht, Thierry Verbiest, Andre Persoons, Martti Kauranen, Karen E.S.Phillips, and Thomas J.Katz PP 7578-7581 TE A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface AU Jeung Ku Kang and Charles B.Musgrave PP 7582-7587 TE Two- and N-step correlated models for the analysis of molecular dynamics trajectories of linear molecules in silicalite AU Pierfranco Demontis, Giuseppe B.Suffritti, and Antonio Tilocca PP 7588-7592 TE Effect of charge transfer interaction and disorderness on transport properties of polyaniline systems AU Swapan Chakrabarti, S.N.Bhattacharya, D.Banerjee, and R.Bhattacharyya PP 7593-7597 TE Bimolecular recombination quenching in Langmuir Blodgett multilayers AU J.E.Elliott, I.S.Jeong, K.Scott, K.J.Donovan, and E.G.Wilson PP 7598-7605 TE Influence of electric field on interwell tunneling rate in quasi two dimensional organic quantum wells AU K.J.Donovan, J.E.Elliott, I.S.Jeong, K.Scott, and E.G.Wilson PP 7606-7612 TE On the non-Arrhenius temperature dependence of the interwell electron tunneling rate in quasi two dimensional organic quantum wells AU I.S.Jeong, K.Scott, K.J.Donovan, and E.G.Wilson PP 7613-7620 TE ^{1}H NMR study of the local magnetic field gradients in evoluting porous structures. An application to cement gels AU A.Leventis, G.Papavassiliou, M.Fardis, F.Milia, E.Chaniotakis, J.Dolinsek, and T.Apih PP 7621-7626 TE Triplet states in a series of Pt-containing ethynylenes AU J.S.Wilson, A.Koehler, R.H.Friend, M.K.Al-Suti, M.R.A.Al-Mandhary, M.S.Khan, and P.R.Raithby PP 7627-7634 TE Diffusional behavior of polypeptides in the thermotropic liquid crystalline state as studied by the pulse field-gradient spin-echo ^{, v.1}H nuclear magnetic resonance method AU Yige Yin, Chenhua Zhao, Shigeki Kuroki, and Isao Ando PP 7635-7639 TE Effects of mechanical stress on the volume phase transition of poly(N-isopropylacrylamide) based polymer gels AU T.Takigawa, H.Araki, K.Takahashi, and T.Masuda PP 7640-7645 TE Ring comb copolymer brushes AU Edwin Flikkema, Andrei Subbotin, and Gerrit ten Brinke PP 7646-7651 TE Small-world Rouse networks as models of cross-linked polymers AU S.Jespersen, I.M.Sokolov, and A.Blumen PP 7652-7655 TE A mesoscale strength model for silica-filled polydimethylsiloxane based on atomistic forces obtained from molecular dynamics simulations AU D.E.Hanson PP 7656-7662 TE Energetic frustration and the nature of the transition state in protein folding AU Joan-Emma Shea, Jose N.Onuchic, and Charles L.Brooks III PP 7663-7671 TE Colloidal electrolyte friction and sedimentation: A mode-coupling approach AU Markus Kollmann and Gerhard Naegele PP 7672-7688 TE Interfaces, wetting, and capillary nematization of a hard-rod fluid: Theory for the Zwanzig model AU Rene van Roij, Marjolein Dijkstra, and Robert Evans PP 7689-7701 TE Time scales and pathways for kinetic energy relaxation in solvated proteins: Application to carbonmonoxy myoglobin AU Diane E.Sagnella, John E.Straub, and D.Thirumalai PP 7702-7711

TE Erratum: "A new potential surface and quasiclassical trajectory study of H+H_{2}O-->OH+H_{2}" [J. Chem. Phys., v.113, 3150 (2000)] AU G.-S.Wu, G.C.Schatz, G.Lendvay, D.-C.Fang, and L.B.Harding PP 7712