Journal of Chemical Physics, 2000, V 113, N 21, December 1.

TE Mixing quantum and classical dynamics using Bohmian trajectories
AU E.Gindensperger, C.Meier, and J.A.Beswick
PP 9369-9372

TE Ionic dissociation of NaCl on frozen water
AU Seong-Chan Park, T.Pradeep, and H.Kang
PP 9373-9376


TE A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods AU Jerzy Cioslowski, Michael Schimeczek, Guang Liu, and Vesselin Stoyanov PP 9377-9389 TE Simplified calculation of the stability matrix for semiclassical propagation AU Sophya Garashchuk and John C.Light PP 9390-9392 TE An assessment of theoretical methods for the study of transition metal carbonyl complexes: [Cl_{2}Rh(CO)_{2}]^{-} and [Cl_{2}Rh(CO)]^{-} as case studies AU Zhenming Hu and Russell J.Boyd PP 9393-9401 TE Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory AU Trygve Helgaker, Mark Watson, and Nicholas C.Handy PP 9402-9409 TE Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies AU Jochen Autschbach and Tom Ziegler PP 9410-9418 TE Two-center nonexchange integrals over Slater orbitals AU Michael P.Barnett PP 9419-9428 TE Theory for determining alignment parameters of symmetric top molecule using (n+1) LIF AU Shu-Lin Cong, Ke-Li Han, and Nan-Quan Lou PP 9429-9442 TE Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Moller-Plesset perturbation theory AU Georg Hetzer, Martin Schuetz, Hermann Stoll, and Hans-Joachim Werner PP 9443-9455 TE Theoretical studies of intersystem crossing effects in the O+H_{2} reaction AU Mark R.Hoffmann and George C.Schatz PP 9456-9465 TE Metastable vibrationally excited HF (v=1) in helium nanodroplets AU K.Nauta and R.E.Miller PP 9466-9469 TE Microsolvation of similar-sized aromatic molecules: Photoelectron spectroscopy of bithiophene-, azulene-, and naphthalene-water anion clusters AU J.Schiedt, W.J.Knott, K.Le Barbu, E.W.Schlag, and R.Weinkauf PP 9470-9478 TE Theoretical study of the photodetachment spectroscopy of the IHBr and IDBr anions AU Alexey Kaledin, Sergei Skokov, Joel M.Bowman, and Keiji Morokuma PP 9479-9487 TE Nonlinear wavepacket interferometry for polyatomic molecules AU Jeffrey A.Cina PP 9488-9496 TE An intramolecular theory of the mass-independent isotope effect for ozone. II. Numerical implementation at low pressures using a loose transition state AU B.C.Hathorn and R.A.Marcus PP 9497-9509 TE Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2'-hydroxyphenyl)-oxazole AU Victor Guallar, Victor S.Batista, and William H.Miller PP 9510-9522 TE An ab initio study of the interaction in dimethylamine dimer and trimer AU Enrique M.Cabaleiro-Lago and Miguel A.Rios PP 9523-9531 TE Discovery of benzene cation in a very long-lived excited electronic state AU Myung Soo Kim, Chan Ho Kwon, and Joong Chul Choe PP 9532-9539 TE Theoretical study of [Na(NH_{3})_{n}]^{-} (n=1-4) AU Kenro Hashimoto, Tetsuya Kamimoto, Nobuaki Miura, Rei Okuda, and Kota Daigoku PP 9540-9548 TE Theoretical studies of the X~ ^{2}Pi and A~ ^{2}Sigma^{+} states of He-SH and Ne-SH complexes AU Slawomir M.Cybulski, Rafal R.Toczylowski, Hee-Seung Lee, and Anne B.McCoy PP 9549-9561 TE Three-dimensional ab initio potential energy surface for He-O_{2} AU Gerrit C.Groenenboom and Izabela M.Struniewicz PP 9562-9566 TE Laser optogalvanic and jet spectroscopy of germylene (GeH_{2}): New spectroscopic data for an important semiconductor growth intermediate AU Tony C.Smith, Dennis J.Clouthier, Wei Sha, and Allan G.Adam PP 9567-9576 TE Chiral discrimination in hydrogen-bonded complexes AU Stefan Portmann, Andreas Inauen, Hans P.Luethi, and Samuel Leutwyler PP 9577-9585 TE Theoretical and experimental study of the A^{2}Pi_{u}-X^{2}Pi_{g} band system of C_{7}^{-} AU Nicholas M.Lakin, Mikhail Pachkov, Marek Tulej, John P.Maier, Gilberte Chambaud, and Pavel Rosmus PP 9586-9592 TE Direct EELS observation of the oxidation states of Sm atoms in Sm@C_{2n} metallofullerenes (74<2n<84) AU Toshiya Okazaki, Kazutomo Suenaga, Yongfu Lian, Zhennan Gu, and Hisanori Shinohara PP 9593-9597 TE Nonlinear optical response in acceptor-substituted carotenoids: A theoretical study AU M.Yu.Balakina, J.Li, V.M.Geskin, S.R.Marder, and J.L.Bredas PP 9598-9609 TE Vibrational dynamics up to the dissociation threshold: A case study of two-dimensional HOCl AU Marc Joyeux, Dominique Sugny, Maurice Lombardi, Remy Jost, Reinhard Schinke, Sergei Skokov, and Joeel Bowman PP 9610-9621 TE A combined crossed beam and ab initio investigation on the reaction of carbon species with C_{4}H_{6} isomers. I. The 1,3-butadiene molecule, H_{2}CCHCHCH_{2}(X^{1}A') AU I.Hahndorf, H.Y.Lee, A.M.Mebel, S.H.Lin, Y.T.Lee, and R.I.Kaiser PP 9622-9636 TE A combined crossed beam and ab initio investigation on the reaction of carbon species with C_{4}H_{6} isomers. II. The dimethylacetylene molecule, H_{3}CCCCH_{3}(X^{1}A_{1g}) AU L.C.L.Huang, H.Y.Lee, A.M.Mebel, S.H.Lin, Y.T.Lee, and R.I.Kaiser PP 9637-9648 TE Photofragmentation dynamics of the thiomethoxy radical AU Michael B.Pushkarsky, Brian E.Applegate, and Terry A.Miller PP 9649-9657 TE Quantum mechanical calculation of product state distributions for the O(^{1}D)+H_{2}-->OH+H reaction on the ground electronic state surface AU Marlies Hankel, Gabriel G.Balint-Kurti, and Stephen K.Gray PP 9658-9667 TE Site-specific dissociation dynamics of ethylene at 157 nm: Atomic and molecular hydrogen elimination AU Jim J.Lin, Chia C.Wang, Yuan T.Lee, and Xueming Yang PP 9668-9677 TE Multiple channel dynamics of the O+CH_{3}F reaction AU Jinian Shu, Jim J.Lin, Yuan T.Lee, and Xueming Yang PP 9678-9685 TE Alkali-helium exciplex formation on the surface of helium nanodroplets. I. Dispersed emission spectroscopy AU J.Reho, J.Higgins, C.Callegari, K.K.Lehmann, and G.Scoles PP 9686-9693 TE Alkali-helium exciplex formation on the surface of helium nanodroplets. II. A time-resolved study AU J.Reho, J.Higgins, K.K.Lehmann, and G.Scoles PP 9694-9701 TE Dimensional crossover of diffusion-limited reaction in a quasi-one-dimensional lattice AU Jae Woo Lee PP 9702-9705 TE Dynamic light scattering with femtosecond laser pulses: Potential and limitations toward quasielastic nonlinear light scattering AU Koen Clays and Andre Persoons PP 9706-9713 TE A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution AU Antonio Fernandez-Ramos, Zorka Smedarchina, Willem Siebrand, and Marek Z.Zgierski PP 9714-9721 TE Interfacial tension of electrolyte solutions AU Yan Levin PP 9722-9726 TE Hydrogen bond thermodynamic properties of water from dielectric constant data AU S.J.Suresh and V.M.Naik PP 9727-9732 TE Evaluation of small-angle scattering data of charged particles using the generalized indirect Fourier transformation technique AU G.Fritz, A.Bergmann, and O.Glatter PP 9733-9740 TE Molecular dynamics simulations of gas-liquid nucleation of Lennard-Jones fluid AU Kari Laasonen, Stephan Wonczak, Reinhard Strey, and Ari Laaksonen PP 9741-9747 TE Composition-dependent dynamical structures of 1-propanol-water mixtures determined by dynamical dielectric properties AU Takaaki Sato, Akio Chiba, and Ryusuke Nozaki PP 9748-9758 TE Importance sampling and theory of nonequilibrium solvation dynamics in water AU Phillip L.Geissler and David Chandler PP 9759-9765 TE Accurate partition function and thermodynamic data for water AU Marcus Vidler and Jonathan Tennyson PP 9766-9771 TE Critical behavior of simple fluids confined by microporous materials AU W.Rzysko, Pablo, and S.Sokolowski PP 9772-9777 TE Modeling benzene orientational randomization in Na-Y zeolite at finite loadings with kinetic Monte Carlo and master equation methods AU Cristian Blanco, Chandra Saravanan, Melissa Allen, and Scott M.Auerbach PP 9778-9787 TE Electron paramagnetic resonance as a quantitative tool for the study of multiwalled carbon nanotubes AU J.N.Coleman, D.F.O'Brien, A.B.Dalton, B.McCarthy, B.Lahr, R.C.Barklie, and W.J.Blau PP 9788-9793 TE Melting of monolayer protected cluster superlattices AU N.Sandhyarani, M.P.Antony, G.Panneer Selvam, and T.Pradeep PP 9794-9803 TE Computer simulation study of the local pressure in a spherical liquid-vapor interface AU H.El Bardouni, M.Mareschal, R.Lovett, and M.Baus PP 9804-9809 TE Nucleation and growth in cluster dynamics: A quantitative test of the classical kinetic approach AU Laszlo Granasy and Peter F.James PP 9810-9821 TE Bistability and formation of low work function areas in the O_{2}+H_{2} reaction on a Rh(111) surface AU A.Schaak and R.Imbihl PP 9822-9829 TE Hydration structure and stability of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method AU Andriy Kovalenko, Fumio Hirata, and Masahiro Kinoshita PP 9830-9836 TE Structure factors for the simplest solvable model of polydisperse colloidal fluids with surface adhesion AU Domenico Gazzillo and Achille Giacometti PP 9837-9848 TE Mixtures of charged colloids and nonadsorbing flexible polyelectrolytes: An integral equation study AU Paula G.Ferreira, Magdalena Dymitrowska, and Luc Belloni PP 9849-9862 TE Effects of polyethylene glycol on protein interactions AU Amit M.Kulkarni, Avik P.Chatterjee, Kenneth S.Schweizer, and Charles F.Zukoski PP 9863-9873