The Journal of Chemical Physics, 2002, V 117, N 12, September 22.


TE Full dimensionality quantum calculations of acetylene/vinylidene isomerization AU Shengli Zou and Joel M.Bowman PP 5507-5510

Theoretical Methods and Algorithms
TE Complex absorbing potentials in the framework of electron propagator theory. I. General formalism AU Robin Santra and Lorenz S.Cederbaum PP 5511-5521 TE Statistical sampling of semiclassical distributions: Calculating quantum mechanical effects using Metropolis Monte Carlo AU Sean X.Sun and William H.Miller PP 5522-5528 TE From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H...F-Y systems AU Enrique Espinosa, Ibon Alkorta, Jose Elguero, and Elies Molins PP 5529-5542 TE Failure of density-functional theory and time-dependent density-functional theory for large extended pi systems AU Zheng-Li Cai, Karina Sendt, and Jeffrey R.Reimers PP 5543-5549 TE Relativistic density functional theory using Gaussian basis sets AU H.M.Quiney and P.Belanzoni PP 5550-5563 TE Deviations from the Boltzmann distribution in small microcanonical quantum systems: Two approximate one-particle energy distributions AU Randall B.Shirts and Michael R.Shirts PP 5564-5575 TE Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes AU Hisao Nakamura and Donald G.Truhlar PP 5576-5593 TE Kramers-Fokker-Planck equation for polyatomic molecules AU Masataka Nagaoka, Takuya Okamoto, and Yutaka Maruyama PP 5594-5606 TE Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA pi-stacks AU Alexander A.Voityuk and Notker Roesch PP 5607-5616 TE Combining ab initio and density functional theories with semiempirical methods AU Qiang Cui, Hong Guo, and Martin Karplus PP 5617-5631
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Rubidium-xenon spin exchange and relaxation rates measured at high pressure and high magnetic field AU Charles V.Rice and Daniel Raftery PP 5632-5641 TE Time-dependent quantum wave packet study of the H+DCN-->HD+CN reaction AU Wan-Yong Ma, Ke-Li Han, and John Z.H.Zhang PP 5642-5646 TE The nucleation behavior of supercooled water vapor in helium AU P.Peeters, J.J.H.Gielis, and M.E.H.van Dongen PP 5647-5653 TE Reactions of N_{2}(a' ^{1}Sigma_{u}^{-}) with H_{2}, CH_{4}, and their isotopic variants: Rate constants and the production yields of H(D) atoms AU Hironobu Umemoto, Ryoji Ozeki, Masashi Ueda, and Mizuki Oku PP 5654-5659 TE A connection between quantum critical points and classical separatracies of electronic states AU Brian M.Hopkinson, Edgar D.Kwee, and Stephen K.Knudson PP 5660-5669 TE Fourier transform microwave spectroscopy of the CH_{2}CP(X~ ^{2}B_{1}) radical AU H.Ozeki, H.Habara, I.K.Ahmad, S.Saito, and S.Yamamoto PP 5670-5674 TE Vibrational interactions of acetonitrile: Doubly vibrationally resonant IR-IR-visible four-wave-mixing spectroscopy AU Kyungwon Kwak, Sangyob Cha, Minhaeng Cho, and John C.Wright PP 5675-5687 TE The rotational spectra of oxirane...xenon (^{129}Xe, ^{131}Xe, ^{132}Xe, ^{134}Xe, ^{136}Xe isotopomers): Bond energy and dynamics of Xe AU Biagio Velino, Paolo G.Favero, and Walther Caminati PP 5688-5691 TE The dynamics of formation of HCl products from the reaction of Cl atoms with methanol, ethanol, and dimethyl ether AU Svemir Rudic, Craig Murray, Daniela Ascenzi, Helen Anderson, Jeremy N.Harvey, and Andrew J.Orr-Ewing PP 5692-5706 TE Classical trajectory calculations for collision-energy/electron-energy resolved two-dimensional Penning ionization electron spectra of N_{2}, CO, and CH_{3}CN with metastable He^{*}(2 ^{3}S) atoms AU Masakazu Yamazaki, Satoshi Maeda, Naoki Kishimoto, and Koichi Ohno PP 5707-5721 TE Photodissociation dynamics of CH_{2}I_{2} molecules in the ultraviolet range studied by ion imaging AU Haifeng Xu, Ying Guo, Shilin Liu, Xingxiao Ma, Dongxu Dai, and Guohe Sha PP 5722-5729 TE Ab initio, kinetics, and dynamics study of Cl+CH_{4}-->HCl+CH_{3} AU Diego Troya, Judith Millan, Irene Ban~os, and Miguel Gonzalez PP 5730-5741 TE Double Rydberg anions: Photoelectron spectroscopy of NH_{4}^{-}, N_{2}H_{7}^{-}, N_{3}H_{10}^{-}, N_{4}H_{13}^{-}, and N_{5}H_{16}^{-} AU S.-J.Xu, J.M.Nilles, J.H.Hendricks, S.A.Lyapustina, and K.H.Bowen, Jr. PP 5742-5747 TE A double Rydberg anion with a hydrogen bond and a solvated double Rydberg anion: Interpretation of the photoelectron spectrum of N_{2}H_{7}^{-} AU J.V.Ortiz PP 5748-5756 TE First principles determination of the photoelectron spectrum of LiH^{-} AU Daniel T.Chang, K.Reimann, G.Surratt, Gregory I.Gellene, Ping Lin, and Robert R.Lucchese PP 5757-5763 TE Laser spectroscopy of LaS: Hyperfine structure in the B ^{2}Sigma^{+}-X ^{2}Sigma^{+} (0,0) band AU S.G.He, W.S.Tam, J.W-H.Leung, and A.S-C.Cheung PP 5764-5769
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Exact solution for the geminate ABCD reaction AU Alexander V.Popov and Noam Agmon PP 5770-5779 TE Monte Carlo simulation and phase behavior of nonadditive hard-core mixtures in two dimensions AU F.Saija and P.V.Giaquinta PP 5780-5784 TE Contact values of the radial distribution functions of additive hard-sphere mixtures in d dimensions: A new proposal AU Andres Santos, Santos B.Yuste, and Mariano Lopez de Haro PP 5785-5793 TE Effect of CH_{4} addition on excess electron mobility in liquid Kr AU A.F.Borghesani, M.Folegani, P.L.Frabetti, and L.Piemontese PP 5794-5801 TE Examination of the viability of the Smoluchowski-Collins-Kimball model in fluorescence quenching of S_{2}-xanthione AU Ewa Krystkowiak and Andrzej Maciejewski PP 5802-5809 TE Potential surfaces and delocalization of excitons in dimers AU W.J.D.Beenken, M.Dahlbom, P.Kjellberg, and T.Pullerits PP 5810-5820 TE Phase III of methane: Crystal structure and rotational tunneling AU M.Prager, W.Press, B.Asmussen, and J.Combet PP 5821-5826 TE Vibrational spectroscopy of HOD in liquid D_{2}O. I. Vibrational energy relaxation AU C.P.Lawrence and J.L.Skinner PP 5827-5838 TE A second generation multistate empirical valence bond model for proton transport in aqueous systems AU Tyler J.F.Day, Alexander V.Soudackov, Martin Cuma, Udo W.Schmitt, and Gregory A.Voth PP 5839-5849
Surfaces, Interfaces, and Materials
TE Molecular dynamics simulation of interfacial electrolyte behaviors in nanoscale cylindrical pores AU S.T.Cui and H.D.Cochran PP 5850-5854 TE A scanning tunneling microscopy study of the reaction between hydrogen and oxygen to form water on Pd(111) AU T.Mitsui, M.K.Rose, E.Fomin, D.F.Ogletree, and M.Salmeron PP 5855-5858 TE First-principles study of systematics of high-pressure elasticity in rare gas solids, Ne, Ar, Kr, and Xe AU Taku Tsuchiya and Katsuyuki Kawamura PP 5859-5865 TE Microscopic theory of some thermodynamic properties of the solid-vapor transition AU Stanislaw Krukowski PP 5866-5875 TE Parallel tempering method for reconstructing isotropic and anisotropic porous media AU K.Makrodimitris, G.K.Papadopoulos, C.Philippopoulos, and D.N.Theodorou PP 5876-5884 TE Reactive and diffractive scattering of H_{2} from Pt(111) studied using a six-dimensional wave packet method AU E.Pijper, G.J.Kroes, R.A.Olsen, and E.J.Baerends PP 5885-5898 TE Director reorientation processes in a monodomain thin nematic liquid crystal film: A deuterium NMR spectroscopy study AU G.R.Luckhurst, T.Miyamoto, A.Sugimura, and B.A.Timimi PP 5899-5907
Polymers, Biopolymers, and Complex Systems
TE Tracer-diffusion in binary colloidal hard-sphere suspensions AU Haiyan Zhang and Gerhard Naegele PP 5908-5920 TE Quantitative prediction of optical excitations in conjugated organic oligomers: A density functional theory study AU A.Pogantsch, G.Heimel, and E.Zojer PP 5921-5928 TE ^{1}H, ^{7}Li, and ^{19}F nuclear magnetic resonance and ionic conductivity studies for liquid electrolytes composed of glymes and polyetheneglycol dimethyl ethers of CH_{3}O(CH_{2}CH_{2}O)_{n}CH_{3} (n=3-50) doped with LiN(SO_{2}CF_{3})_{2} AU Kikuko Hayamizu, Etsuo Akiba, Toshinori Bando, and Yuichi Aihara PP 5929-5939 TE Scaling of demixing curves and crossover from critical to tricritical behavior in polymer solutions AU J.S.Hager, M.A.Anisimov, J.V.Sengers, and E.E.Gorodetskii PP 5940-5950