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