Journal of Chemical Physics
15 Oct 1996, V105, N15.
%T The generalized discrete variable representation. An optimal design
%A Viktor Szalay
%T Is acetylene radical anion with a trans-bent form
observed in matrix experiment? An ab initio study
%A Tae-Kyu Ha, Hans Ulrich Suter, and Minh Tho Nguyen
%T Erratum: Ab initio studies on the structures, vertical electron
detachment energies and fragmentation energies of C{_n}N{^-} clusters
[J. Chem. Phys. 104, 9058 (1996)]
%A Chang-Guo Zhan and Suehiro Iwata
%T A simple relationship between the first-order gradient correction to the
exchange-energy functional and the average electron
density for atomic systems
%A Jianmin Tao, Guobao Li, and Jianmin Li
%T Electron impact ionization of the SiD{_x} (x = 1-3) free radicals
%A V. Tarnovsky, H. Deutsch, and K. Becker
%T Crossed-beam reaction of carbon atoms with hydrocarbon molecules
I. Chemical dynamics of the propargyl radical formation,
C{_3}H{_3}(X{^2}B{_1}), from reaction of C({^3}P{_j}) with ethylene,
C{_2}H{_4}(X{^1}A{_g})
%A R.I. Kaiser, Y.T. Lee, and A.G. Suits
%T Crossed-beam reaction of carbon atoms with hydrocarbon molecules
II. Chemical dynamics of n-C{_4}H{_3} formation from reaction of
C({^3}P{_j}) with methylacetylene, CH{_3}CCH({^1}A{_1})
%A R.I. Kaiser, D. Stranges, Y.T. Lee, and A.G. Suits
%T Vibrational couplings and energy flow in complexes of NH{_3} with HCN,
HCCH, and HCCCCH
%A G. Hilpert, G.T. Fraser, and A.S. Pine
%T The near infra-red electronic spectrum of tungsten methylidyne, WCH
%A M. Barnes, D.A. Gillett, A.J. Merer, and G.F. Metha
%T Magnetic circular dichroism of Na{_3}Nd(ODA){_3}{^.}2Na
C10{_4}{^.}6H{_2}O
%A L. Fluyt, I. Couwenberg, H. Lambaerts, K. Binnemans,
C. Gorller-Walrand, and M.F. Reid
%T Hyperfine structures of the {^7}Li{_2}B{^3}, 2{^3}{ZETA}g,
and 3{^3}{ZETA}{_g} states. CW PFOODR spectroscopy
%A Li Li, A.Yiannopoulou, K.Urbanski, A.M.Lyyra, B.Ji, W.C.Stwalley,
and T.An
%T Infrared laser spectroscopy of jet-cooled carbon clusters.
The {nu}{_5} band of linear C{_9}
%A A. Van Orden, R.A. Provencal, F.N. Keutsch, and R.J. Saykally
%T The importance of hindered rotations in the thermal dissociation of small
unsaturated molecules. Classical formulation and application to HCN
and HCCH
%A John H. Kiefer, Partha S. Mudipalli, Albert F. Wagner,
and Lawrence Harding
%T A comparative study of CO{_2}-Ar potential surfaces
%A Marc A. ter Horst and Cynthia J. Jameson
%T On the origin of size-inconsistency of second-order state-specific
effective Hamiltonian method
%A J.L. Heully, J.P. Malrieu, and A. Zaitsevskii
%T Formation of autoionizing atomic nitrogen from
superexcited states of nitric oxide
%A Yasumasa Hikosaka, Hideo Hattori, Takumi Hikida, and Koichiro Mitsuke
%T Surface laser light scattering studies of the
air/poly(N-vinyl-2-pyrrolidone)-water solution interface
%A Q.R. Huang and C.H. Wang
%T First-principles molecular dynamics on multiple
electronic states. A case study of NaI
%A Todd J. Martinez and R.D. Levine
%T Metal oxide and carbide thermochemistry of Y{^+},
Zr{^+}, Nb{^+}, and Mo{^+}
%A M.R. Sievers, Yu-Min Chen, and P.B. Armentrout
%T Quantum effects on the surface tension of simple fluids
%A H.L. Frisch and P. Nielaba
%T Quantitative adsorbate orientation from vibrational spectra:
Ethoxides on Cu(111)
%A Shane C. Street and Andrew J. Gellman
%T Molecular orientation of submonolayer rhodamine-6G on quartz substrates.
A comparative study using reflection and transmission UV-Vis spectroscopy
%A Mark D. Elking, Gregory He, and Zhi Xu
%T A theory of vibrational energy relaxation in liquids
%A S.A. Egorov and J.L. Skinner
%T Doubly-excited valence states of neutral van der Waals
molecules. Mg(3p{pi},3p{pi} {^3}P{_J}){^.}Ar({^3}{SIGMA}{^-})
%A Steven Massick and W.H. Breckenridge
%T The importance of correlation effects on the bonding of atomic oxygen on
Pt(111)
%A Francesc Illas, Jaime Rubio, Josep Manel Ricart, and Gianfranco Pacchioni
%T Local weak pairs spectral and pseudospectral singles
and doubles configuration interaction
%A Gregg Reynolds, Todd J. Martinez, and Emily A. Carter
%T Experimental investigation of the rotational-
and vibrational-state dependence of the HF-Rg interactions
%A E.J. van Duijn, R.N. Nokhai, and L.J.F. Hermans
%T The potential energy surface of H{_2}{^16}O
%A Oleg L. Polyansky, Per Jensen, and Jonathan Tennyson
%T Secondary timescales of intramolecular vibrational energy redistribution
in CF{_3}H studied by vibrational overtone spectroscopy
%A O.V. Boyarkin and T.R. Rizzo
%T Quantum activated rates - an evolution operator approach
%A Steven D. Schwartz
%T Nucleation of Lennard-Jones fluid. A density functional approach
%A Yu Chen Shen and David W. Oxtoby
%T Calculation of NMR order parameters in proteins by normal mode analysis.
II. Contribution from localized high frequency motions
%A Shinji Sunada and Nobuhiro Go
%T Conductive Cu(2,5-dimethyl-dicyanoquinoediimine){_2}
radical ion salts. Systems with none, one or two phase
%A J.U. von Schutz, D. Gomez, H. Wachtel, and H.C. Wolf
%T A rigid core-flexible chain model for mesogenic
molecules in molecular dynamics simulations of liquid crystals
%A Giovanni La Penna, Donata Catalano, and Carlo Alberto Veracini
%T Numerical simulation of thermally-induced phase
separation in polymer-dispersed liquid crystals
%A P.I.C. Teixeira and B.M. Mulder
%T Dynamics of proton attachment to water cluster.
Proton transfer, evaporation and relaxation
%A Chigusa Kobayashi, Kensuke Iwahashi, Shinji Saito, and Iwao Ohmine
%T Numerical test of Kramers reaction rate theory in two dimensions
%A Alexander M. Berezhkovskii, Vladimir Yu. Zitserman, and Antonino Polimeno
%T The motion of protons in water-ammonia clusters
%A Hai-Ping Cheng
%T Inelastic neutron scattering studies of hydrogen bonding in ices
%A Jichen Li
%T Condensation of supersaturated vapors of hydrogen bonding molecules.
Ethylene glycol, propylene glycol, trimethylene glycol and glycerol
%A David Kane and M. Samy El-Shall
%T Three-spin interaction in liquid state NMR
%A R. Bruschweiler
%T The isotope effect in solvation dynamics and nonadiabatic relaxation.
A quantum simulation study of the photoexcited solvated electron in
D{_2}O
%A Benjamin J. Schwartz and Peter J. Rossky
%T Time resolved four- and six-wave mixing in liquids. Part I: Theory
%A Thomas Steffen, John T. Fourkas and Koos Duppen
%T Contributions to the temperature dependent
bandgap in conjugated polymers. A Monte-Carlo simulation
%A Mattias Severin and Olle Inganas
%T An instantaneous normal mode analysis of solvation.
Methyl iodide in high pressure gases
%A T.S. Kalbfleisch, L.D. Ziegler, and
T. Keyes