The Journal of Chemical Physics, 2000, V 112, N 17, 1 May.

TE Identification of CH_{3}OH_{2}^{+} and H_{3}O^{+}-centered
cluster isomers from fragment-dependent vibrational
predissociation spectra of H^{+}(CH_{3}OH)_{4}H_{2}O
AU C.Chaudhuri, J.C.Jiang, X.Wang, Y.T.Lee, and H.-C.Chang
PP 7279-7282


TE Thermodynamic integration of the free energy along a reaction coordinate in Cartesian coordinates AU W.K.den Otter PP 7283-7292 TE Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution AU Sylvio Canuto, Kaline Coutinho, and Michael C.Zerner PP 7293-7299 TE Evaluation of charge penetration between distributed multipolar expansions AU Mark A.Freitag, Mark S.Gordon, Jan H.Jensen, and Walter J.Stevens PP 7300-7306 TE The mechanical strength of a covalent bond calculated by density functional theory AU Martin K.Beyer PP 7307-7312 TE Inertial stochastic dynamics. I. Long-time-step methods for Langevin dynamics AU Daniel A.Beard and Tamar Schlick PP 7313-7322 TE Inertial stochastic dynamics. II. Influence of inertia on slow kinetic processes of supercoiled DNA AU Daniel A.Beard and Tamar Schlick PP 7323-7338 TE Many-body Green's-function calculations on the electronic excited states of extended systems AU So Hirata and Rodney J.Bartlett PP 7339-7344 TE Simulation of nonadiabatic wave packet interferometry using classical trajectories AU Arnaldo Donoso, Daniela Kohen, and Craig C.Martens PP 7345-7354 TE Optimized effective potential method for polymers AU P.Suele, S.Kurth, and V.Van Doren PP 7355-7362 TE Iterative determination of several interior eigenstates of large matrices: Application to the determination of light-induced resonances in H_{2}^{+} AU Philippe Durand, Ivana Paidarova, Georges Jolicard, and Franti[ess with caron]ek Gemperle PP 7363-7373 TE Assessment of Gaussian-3 and density functional theories for a larger experimental test set AU Larry A.Curtiss, Krishnan Raghavachari, Paul C.Redfern, and John A.Pople PP 7374-7383 TE Rydberg states of propyne at 6.8-10.5 eV studied by two-photon resonant ionization spectroscopy and theoretical calculation AU Jau-Chin Shieh, Jia-lin Chang, Jen-Chieh Wu, Runhua Li, A.M.Mebel, Nicholas C.Handy, and Yit-Tsong Chen PP 7384-7393 TE Fluorescence lifetimes and predissociation processes in the B~ ^{2}A' state of CCH AU Whe-Yi Chiang and Yen-Chu Hsu PP 7394-7399 TE Tunnelling lifetimes of metastable and binding properties of stable covalent BeC_{n}^{2-} (n=4,6) dianions AU A.Dreuw and L.S.Cederbaum PP 7400-7408 TE Theoretical study on ammonia cluster ions: Nature of kinetic magic number AU Hiromi Nakai, Touichirou Goto, Yoshiki Okada, Takaaki Orii, Kazuo Takeuchi, Masahiko Ichihashi, and Tamotsu Kondow PP 7409-7415 TE Comparison of direct and resonant scattering for H_{2}+CN(A ^{2}Pi): Collisional energy transfer versus predissociation of CN(A)-H_{2} complexes AU Yaling Chen and Michael C.Heaven PP 7416-7424 TE Spectroscopic constants and potential energy curves of tungsten carbide AU K.Balasubramanian PP 7425-7436 TE A theoretical study of ion dissociation of H_{2}O^{2+} AU Katsuyuki Nobusada and Kiyoshi Tanaka PP 7437-7442 TE Atomization enthalpies and enthalpies of formation of the germanium clusters, Ge_{5}, Ge_{6}, Ge_{7}, and Ge_{8} by Knudsen effusion mass spectrometry AU K.A.Gingerich, R.W.Schmude, Jr., M.Sai Baba, and G.Meloni PP 7443-7448 TE Bond-breaking in quantum state selected clusters: Inelastic and nonadiabatic intracluster collision dynamics in Ar-H_{2}O-->Ar+H(^{2}S)+OH(^{2}Pi_{1/2,3/2}^{+-};N) AU Ondrej Votava, David F.Plusquellic, Tanya L.Myers, and David J.Nesbitt PP 7449-7460 TE State-to-state studies of intramolecular energy transfer in highly excited HOOH(D): Dependencies on vibrational and rotational excitation AU B.Kuhn and T.R.Rizzo PP 7461-7474 TE Electronic structure and short-range recombination dynamics of S_{2} in solid argon AU Toni Kiljunen, Jussi Eloranta, Henrik Kunttu, Leonid Khriachtchev, Mika Pettersson, and Markku Raesaenen PP 7475-7483 TE The ab initio calculated dipole moment surface and overtone relative intensities of CH chromophore in CHCl_{3} AU Hai Lin, Lan-feng Yuan, Sheng-gui He, Xiao-gang Wang, and Qing-Shi Zhu PP 7484-7489 TE ^{19}F/^{23}Na multiple quantum cross polarization NMR in solids AU Kwang Hun Lim and Clare P.Grey PP 7490-7504 TE X-ray and molecular dynamics study of liquid structure in pure methylchloromethane compounds ((CH_{3})_{4-n}CCl_{n}) AU R.Rey, L.C.Pardo, E.Llanta, K.Ando, D.O.Lopez, J.Ll.Tamarit, and M.Barrio PP 7505-7517 TE Contributions to the entropy of a glass and liquid, and the dielectric relaxation time AU G.P.Johari PP 7518-7523 TE The short-time dynamics of molecular reorientation in liquids. I. The instantaneous generalized Langevin equation AU Joonkyung Jang and Richard M.Stratt PP 7524-7537 TE The short-time dynamics of molecular reorientation in liquids. II. The microscopic mechanism of rotational friction AU Joonkyung Jang and Richard M.Stratt PP 7538-7550 TE Structure of the equiatomic liquid alloys K-Sb, K-Bi, and Rb-Bi over a wide temperature range AU K.Hochgesand and R.Winter PP 7551-7556 TE Understanding the anomalous 1/t^{3} time dependence of velocity correlation function in one dimensional Lennard-Jones systems AU Goundla Srinivas and Biman Bagchi PP 7557-7563 TE Applying molecular theory to steady-state diffusing systems AU Laura J.Douglas Frink, Aidan Thompson, and Andrew G.Salinger PP 7564-7571 TE Shannon information entropies of molecules and functional groups in the self-consistent reaction field AU Minhhuy Ho, B.James Clark, Vedene H.Smith, Jr., Donald F.Weaver, Carlo Gatti, Robin P.Sagar, and Rodolfo O.Esquivel PP 7572-7580 TE Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes AU D.K.Dysthe, A.H.Fuchs, and B.Rousseau PP 7581-7590 TE Structure determination of propyne and 3,3,3-trifluoropropyne on Cu(111) AU R.L.Toomes, R.Lindsay, P.Baumgaertel, R.Terborg, J.-T.Hoeft, A.Koebbel, O.Schaff, M.Polcik, J.Robinson, D.P.Woodruff, A.M.Bradshaw, and R.M.Lambert PP 7591-7599 TE A helium atom scattering study of the adsorption of NO on Pt(111) AU P.Fouquet, A.P.Graham, and G.Witte PP 7600-7605 TE Quantitative measurement of guest-host interactions in supramolecular systems: A comparative Brillouin scattering study of the Dianin's compound clathrand and two of its isostructural clathrates AU C.A.Sandstedt, D.Michalski, and C.J.Eckhardt PP 7606-7614 TE Vibrational relaxation of cyanide at the metal/electrolyte interface AU Christopher Matranga and Philippe Guyot-Sionnest PP 7615-7621 TE The influence of both coordination number and lattice constant on the nonmetal to metal transition AU I.N.Yakovkin and P.A.Dowben PP 7622-7626 TE A Monte Carlo study of the pattern formation during transitions in n-alkane crystals AU T.Yamamoto, S.Matsumoto, and M.Hirose PP 7627-7633 TE Identification of trihalide anions in bis(ethylenedithio)tetrathiafulvalene salts by Raman spectroscopy AU R.Wojciechowski, J.Ulanski, S.Lefrant, E.Faulques, E.Laukhina, and V.Tkacheva PP 7634-7640 TE Representation of the 6D potential energy surface for a diatomic molecule near a solid surface AU H.F.Busnengo, A.Salin, and W.Dong PP 7641-7651 TE Adsorption and desorption processes of CO on the Pd(110) surface: Isothermal kinetics measurements AU Kazutoshi Yagi-Watanabe and Hirohito Fukutani PP 7652-7659 TE The role of steps in the dynamics of hydrogen dissociation on Pt(533) AU A.T.Gee, B.E.Hayden, C.Mormiche, and T.S.Nunney PP 7660-7668 TE Complete analysis of the surface-enhanced Raman scattering of pyrazine on the silver electrode on the basis of a resonant charge transfer mechanism involving three states AU Juan F.Arenas, Mark S.Woolley, Isabel Lopez Tocon, Juan C.Otero, and Juan I.Marcos PP 7669-7683 TE A quantum molecular dynamics study of exciton self-trapping in conjugated polymers: Temperature dependence and spectroscopy AU Mark N.Kobrak and Eric R.Bittner PP 7684-7692 TE End-to-end distribution function for dilute polymers AU Sergio Caracciolo, Maria Serena Causo, and Andrea Pelissetto PP 7693-7710 TE A lattice model Monte Carlo study of coil-to-globule and other conformational transitions of polymer, amphiphile, and solvent AU Deirdre E.Jennings, Yuri A.Kuznetsov, Edward G.Timoshenko, and Kenneth A.Dawson PP 7711-7722 TE Surface of active polarons: A semiexplicit solvation method for biomolecular dynamics AU S.Roy Kimura, Richard C.Brower, Chao Zhang, and Masamichi Sugimori PP 7723-7734 TE Diffusion-limited coalescence and annihilation in random media AU Catalin Mandache and Daniel ben-Avraham PP 7735-7740