Journal of Chemical Physics 01 Sep 1996, V105, N9.



%T  Low momentum electrons and the electronic structure of small molecules
%A  Hartmut Schmider

%T  Optical-optical double resonance polarization
    spectroscopy of the B{^1}{PI} state of {^39}K{^85}Rb
%A  Naoko Okada, Shunji Kasahara, Tsuyoshi
    Masaaki Baba, Masaki Baba, and Hajime Kato

%T  Electron localization and metal-nonmetal transition in fluid
    K{_x}KCl{_1-x}.  An ESR study of the magnetic properties with
    in situ variation of x (10{^-4} 5x5 < 10{^-1})
%A  T.Schindelbeck and W.Freyland

%T  The electric dipole moment and hyperfine interactions of KOH
%A  J.Cederberg, D.Olson, D.Rioux, T.Dillemuth, B.Borovsky, J.Larson,
    S. Cheah, M. Carlson, and M. Stohler

%T  Photochemistry of adsorbed molecules.  XV.
    Localised atomic scattering in the photolysis of HI/LiF(001) and
    HI/NaF(001)
%A  V.J.Barclay, W.-H.Hung, W.J.Keogh, R.Kuhnemuth, J.C.Polanyi, G.Zhang,
    Y.Zeiri, D.R.Jennison, and Y.S.Li

%T  Experimental study of the rotational relaxation of electronically excited
    NH/ND(c{^1}{PI}) radicals in collisions with He and Ar
%A  J.Hohmann and F.Stuhl

%T  Electronic absorption spectroscopy of diatomics on a dynamic surface:
    IBr on MgO(001)
%A  Xue-Pei Jiang, Moshe Shapiro, and Paul Brumer

%T  Theoretical study of the vibrational spectra of the transition metal
    carbonyl hydrides HM(CO){_5} [M =Mn, Re], H{_2}M(CO){_4} [M = Fe, Ru, Os]
    and HM(CO){_4} [M = Co, Rh, Ir]
%A  Volker Jonas and Walter Thiel

%T  Interfacial quantum well states of Xe and Kr adsorbed on Ag(111)
%A  J.D.McNeill, R.L.Lingle, Jr., R.E.Jordan, D.F.Padowitz, and C.B.Harris

%T  Erratum:  The application of some spherical reference theories
    to the hard speroid fluid [J.Chem.Phys. 99, 6205 (1993)]
%A  A.J.Masters and M.Whittle

%T  Simulation of nondynamical correlation in density functional calculations
    by the optimized fractional orbital occupation approach. Application to
    the potential energy surfaces of O{_3} and SO{_2}
%A  S.G.Wang and W.H.E.Schwarz

%T  Initial stages of multilayer growth and structural phase transitions of
    physisorbed benzene on Ru(001)
%A  P.Jakob and D.Menzel

%T  The vibrational dephasing and relaxation of CH and CD stretches on
    diamond surfaces. An anomaly
%A  J.-C.Lin, K.-H.Chen, H.-C.Chang, C.-S.Tsai, C.-E.Lin and J.-K Wang

%T  Zero kinetic energy pulsed field ionization (ZEKE-PFI) spectroscopy of
    electronically and vibrationally excited states of I{_2}{^+}: The
    A {^2}{PI}{_3/2,u} state and a new electronic state,
    the a{^4}{SIGMA}{_u}{^-} state
%A  M.C.R.Cockett, R.J.Donovan, and K.P.Lawley

%T  Quantum mechanical geometry optimization in solution using a finite
    element continuum electrostatics method
%A  Christian M.Cortis, Jean-Marc Langlois, Michael D.Beachy,
    and Richard A.Friesner

%T  Microwave measurements of the gas-phase molecular
    structure of cobalt tetracarbonyl hydride
%A  S.G.Kukolich and S.M.Sickafoose

%T  Electron correlation effects on the static longitudinal second
    hyperpolarizability of polymeric chains. Moller-Plesset perturbation
    theory investigation of hydrogen model chains
%A  Benoit Champagne and David H.Mosley

%T  Evolution of quantum system in order domain of Chebychev operator
%A  Rongqing Chen and Hua Guo

%T  The Jacobian factor in free energy simulations
%A  Stefan Boresch and Martin Karplus

%T  Analytical potential energy surface for the CH{_4}+Cl --> CH{_3}+ClH
    reaction. Application of the variational transition state theory and
    analysis of the kinetic isotope effects
%A  J.Espinosa-Garcia and J.C.Corchado

%T  Multi-configuration self-consistent field procedure employing linear
    combination of atomic-electron distributions
%A  Seiichiro Ten-no and Suehiro Iwata

%T  On the calculation of absolute spectral densities
%A  Sean C.Smith and Stephen J.Jeffrey

%T  Structural transformation in (CO{_2}){_N} clusters, N<100
%A  G.Torchet, M.-F.de Feraudy, A.Boutin, and A.H.Fuchs

%T  STM images of guanine on graphite surface and the role of tip-sample
    interaction
%A  X.W.Wang, N.J.Tao, and F.Cunha

%T  Potential barriers, tunneling splittings and
    the predicted J = 1 <-- 0 spectrum of CH{_5}{^+}
%A  M.Kolbuszewski and P.R.Bunker

%T  Non-linear electronic responses, Fukui functions and hardnesses as
    functionals of the ground-state electronic density
%A  P.Senet

%T  Hydrogen bond spectroscopy in the near-infrared. Out-of-plane torsion and
    anti-geared bend combination bands in (HF){_2}
%A  David T.Anderson, Scott Davis, and David J.Nesbitt

%T  Erratum: Thermostats for molecular fluids undergoing shear flow.
    Application to liquid chlorine [J.Chem.Phys. 103, 10638 (1995)]
%A  Karl P.Travis, Peter J.Daivis, and Denis J.Evans

%T  Photodissociation spectroscopy of Ca{^+} -CO{_2}
%A  C.T.Scurlock, S.H.Pullins, and  M.A.Duncan

%T  A semiclassical approach to intense-field above-
    threshold dissociation in the long wavelength limit
%A  Mark Thachuk, M.Yu.Ivanov, and David M.Wardlaw

%T  Nonadiabatic molecular dynamics simulation of photodissociation and
    geminate recombination of I{_2} in liquid xenon
%A  V.S.Batista and D.F.Coker

%T  Ab-initio study of the adducts of carbon monoxide with alkaline cations
%A  A.M.Ferrari, P.Ugliengo, and E.Garrone

%T  Interactions in binary mixtures. Partial structure factors in mixtures of
    sodium dodecyl sulfate micelles and colloidal silica
%A  Steven R.Kline and Eric W.Kaler

%T  Self-consistent integral-equation theory of chain molecular liquids
    II. Improved intermolecular equations
%A  Hin Hark Gan and Byung Chan Eu

%T  Theory of X-ray emission of conjugated molecules
%A  Faris Gel'mukhanov, Li Yang, and Hans Agren

%T  Bending of bi-gels
%A  Xiaomin Zhang, Zhibing Hu, and Yong Li

%T  Ion solvation in model polar clusters
%A  Dongsheng Lu and Sherwin J.Singer

%T  Continuum Monte Carlo simulation at constant
    pressure of stiff chain molecules at surfaces
%A  F.M.Haas and R.Hilfer

%T  Development and parametrization of continuum solvent models.
    II. A unified approach to the solvation problem
%A  D.Horvath, G.Lippens, and D.van Belle

%T  Diffusion in zeolites via cage-to-cage kinetics.
    Modeling benzene diffusion in Na-Y
%A  Scott M.Auerbach and Horia I.Metiu

%T  Swelling/shrinking kinetics of chemically cross-
    linked poly(vinyl alcohol) gels in the presence of borate ions
%A  Mitsuhiro Shibayama, Masao Uesaka, and Yasuhiro Shiwa

%T  Proton spin-lattice relaxation of water molecules
    in ferrous-ferric/agarose gel system
%A  Tadashi Tokuhiro, A.Appleby, A.Leghrouz, Rodney Metcalf, and Robert Tokarz

%T  Vibrational relaxation of HgI in ethanol.
    Equilibrium molecular dynamics simulations
%A  S.Gnanakaran and R.M.Hochstrasser

%T  Wetting transitions in polymer blends. Comparison
    between simulation and theory
%A  Gerald G.Pereira and Jian-Sheng Wang

%T  Spatial extent of the singlet and triplet excitons in transition
    metal-containing poly-ynes
%A  D.Beljonne, H.F.Wittmann, A.Kohler, S.Graham, M.Younus, J.Lewis,
    P.R.Raithby, M.S.Khan, R.H.Friend, and J.L.Bredas

%T  Dielectric continuum model for calculating reorganization free energies
    of electron transfer in proteins
%A  Huan-Xiang Zhou

%T  Diffusion limited first contact of the ends of a
    polymer. Comparison of theory with simulation
%A  Richard W.Pastor, Robert Zwanzig, and Attila Szabo