Journal of Chemical Physics 1998, V108, N6, 08 Feb



%T  Reactive scattering of highly vibrationally excited
    oxygen molecules. Ozone formation?
%A  David Lauvergnat and David C.Clary

%T  The adsorption of small hydrocarbons on Cu(111). A combined
    He-atom scattering and X-ray absorption study for ethane, ethylene
    and acetylene
%A  D.Fuhrmann, D.Wacker, K.Weiss, K.Hermann, M.Witko, and Ch.Woll

%T  Deactivation of highly excited CS{_2} and SO{_2} by rare gases
%A  Alexander Chimbayo, Beatriz M.Toselli, and John R.Barker

%T  Vibrational excitation of H{_2}O and HOD molecules produced by
    reactions of OH and OD with cyclo-C{_6}H{_12}, n-C{_4}H{_10},
    neo-C{_5}H{_12}, HCl, DCl and NH{_3} as studied by infrared
    chemiluminescence
%A  N.I.Butkowskaya and D.W.Setser

%T  Photodissociation spectroscopy and dynamics of MgC{_2}H{_4}
%A  J.Chen, T.H.Wong, Y.C.Cheng, K.Montgomery, and P.D.Kleiber

%T  The development of new exchange-correlation functionals
%A  David J.Tozer and Nicholas C.Handy

%T  Valence shell structures in the distributions of
    the Laplacian of the electron density and the
    one-electron potential for diatomic molecules
%A  Wai-To Chan and I.P.Hamilton

%T  Vibrational mode-selected differential scattering of
    NH{_3}{^+} + methanol (d{_1}, d{_3}, d{_4}). Control of product
    branching by hydrogen-bonded complex formation
%A  Hungshin Fu, Jun Qian, Richard J.Green, and Scott L.Anderson

%T  Sub-microhartree accuracy potential energy surface for H{_3}{^+}
    including adiabatic and relativistic effects.
    I. Calculation of the potential points.
%A  Wojciech Cencek, Jacek Rychlewski, Ralph Jaquet,
    and Werner Kutzelnigg

%T  Sub-microhartree accuracy potential energy surface for H{_3}{^+}
    including adiabatic and relativistic effects.
    II. Rovibrational analysis for H{_3}{^+} and D{_3}
%A  Ralph Jaquet, Wojciech Cencek, Werner Kutzelnigg,
    and Jacek Rychlewski

%T  The surface plasmon enhancement effect on
    adsorbed molecules at elevated temperatures
%A  H.-P.Chiang, P.T.Leung, and W.S.Tse

%T  Experimental study of CO oxidation by an atomic
    oxygen beam on Pt(111), Ir(111), and Ru(001)
%A  M.C.Wheeler, C.T.Reeves, D.C.Seets, and C.B.Mullins

%T  Stimulated emission at 1O {mu}m of O{_3} trapped in low temperature
    matrices. Threshold measurements and quantum yield evaluation
%A  D.Jasmin, P.Brosset, R.Dahoo, B.Gauthier-Roy, and L.Abouaf-Marguin

%T  Experimental and theoretical studies of the
    gas-phase protonation of orthophosphoric acid
%A  S.Gevrey, A.Luna, V.Haldys, J.Tortajada, and J-P.Morizur

%T  Magnetic coupling in ionic solids studied by density
    functional theory
%A  Francesc Illas and Richard L.Martin

%T  The bond energy of Rh{_2}
%A  Jon D.Langenberg and Michael D.Morse

%T  Potential energy surfaces and dynamics for the
    reactions between C ({^3}P) and H{_3}{^+} ({^1}A{_1}')
%A  Ryan P.A.Bettens and Michael A.Collins

%T  Chemical bonding and magnetic properties of the high-spin
    molecule [Mn{_12}O{_12}(CH{_3}COO){_16}(H{_2}O){_4}]
%A  Yuhua Duan and M.Jungen

%T  Chirped pulse enhancement of multiphoton absorption in molecular
    iodine
%A  Vladislav V.Yakovlev, Christopher J.Bardeen,
    Jianwe Che, Jianshu Cao, and Kent R.Wilson

%T  Identification and treatment of internal rotation
    in normal mode vibrational analysis
%A  Philippe Y.Ayala and H.Bernhard Schlegel

%T  Nonstatistical unimolecular dissociation over a barrier
%A  David H.Mordaunt, David L.Osborn, and Daniel M.Neumark

%T  A chemical application of the algebraic concept of internal space
%A  G.Granucci, P.Cassam-Chenai, and Y.Ellinger

%T  Comparative studies of the lowest singlet states of (0{_2}){_2}
    including ab initio calculations of the four excited states
    dissociating into O{_2}({^1}{DELTA}{_g}) + O{_2}({^1}{DELTA}{_g})
%A  B.Bussery-Honvault and V.Veyret

%T  Translational/rotational coupling of the hindered
    CH{_3} quantum-rotor in lithium acetate dihydrate
%A  P.Schiebel, G.J.Kearley, and M.R.Johnson

%T  Electron-electron counterbalance hole in Hartree-Fock theory
%A  Toshikatsu Koga

%T  Attenuation of polarization echoes in NMR. A test for the emergence
    of dynamical irreversibility in many-body quantum systems
%A  Patricia R.Levstein, Gonzalo Usaj, and Horacio M.Pastawski

%T  Theoretical study of the electronic states of Rh{_n}{^+} (n=3-5)
%A  D.Majumdar and K.Balasubramanian

%T  An adaptive numerical integrator for molecular integrals
%A  Matthias Krack and Andreas M.Koster

%T  Density functional theory studies of meso-alkynyl porphyrins
%A  Zhiqiang Wang, Paul N.Day, and Ruth Pachter

%T  Application of the effective valence shell Hamiltonian method to
    accurate estimation of oscillator strengths and excitation
    energies of Mg-like ions
%A  Rajat K.Chaudhuri, B.P.Das, and Karl F.Freed

%T  Predissociation of the Na{_2} 3{^3}{PI}{_g} and other triplet
    states
%A  Y.Liu, J.Li, H.Gao, D.Chen, Li Li, R.W.Field, and A.M.Lyyra

%T  Correlated {pi}-electronic states. Pyrene, 16-site
    polyene, and D{_2h} symmetry adaptation
%A  G.Wen and Z.G.Soos

%T  The coupled channel density matrix method for open quantum systems.
    Formulation, and application to the vibrational relaxation of
    molecules scattering from non-rigid surfaces
%A  Lorenzo Pesce and Peter Saalfrank

%T  The spin-density polarisation index
%A  S.Kent Worsnop, Russell J.Boyd, Cecilia Sarasola,
    and Jesus M.Ugalde

%T  Efficient recursive implementation of the modified Broyden method
    and the direct inversion in the iterative subspace method.
    Acceleration of self-consistent calculations
%A  M.Kawata, C.M.Cortis, and R.A.Friesner

%T  Theoretical studies of the effect of hydrogen-hydrogen interactions
    on the structural and dynamical properties of metal/hydrogen
    clusters
%A  B.Chen, M.A.Gomez, J.D.Doll, and David L.Freeman

%T  Solvent effects on nuclear shieldings and spin-spin couplings of
    hydrogen selenide
%A  Per-Olof Astrand, Kurt V.Mikkelsen, Poul Jorgensen, Kenneth Ruud,
    and Trygve Helgaker

%T  Coupled-cluster calculations of structure and vibrational
    frequencies of ozone. Are triple excitations enough?
%A  John D.Watts and Rodney J.Bartlett

%T  Mixed-order semiclassical dynamics in coherent state
    representation. The connection between phonon sidebands and
    guest-host dynamics
%A  M.Ovchinnikov and V.A.Apkarian

%T  On the influence of electron mobilities on the yields of formation
    of positronium in liquids. New I{_3} measurements and Monte Carlo
    simulations
%A  Isabelle Billard, Thomas Goulet, Jean-Paul Jay-Gerin,
    and Andre Bonnenfant

%T  Computer simulations of branched alkanes. The effect of side chain
    and its position on rheological behavior
%A  Maija Lahtela, Mikko Linnolahti, Tapani A.Pakkanen,
    and Richard L.Rowley

%T  Atomic clusters and nanoscale particles. From coarse-grained
    dynamics to optimized annealing schedules
%A  Ralph E.Kunz, Peter Blaudeck, Karl Heinz Hoffmann,
    and R.Stephen Berry

%T  Monte Carlo simulations of the interlamellar spacing in model
    n-alkane crystals
%A  Mark R.McGann and Daniel J.Lacks

%T  Monte Carlo studies of the thermodynamics and kinetics of reduced
    protein models. Application to small helical,
    {beta} and {alpha}/{beta} proteins
%A  Andrzej Kolinski, Wojciech Galazka, and Jeffrey Skolnick

%T  Mobilities of carbon cluster ions. Critical importance of the
    molecular attractive potential
%A  Alexandre A.Shvartsburg, George C.Schatz, and Martin F.Jarrold

%T  Dielectric solvation dynamics of molecules
    of arbitrary shape and charge distribution
%A  Xueyu Song and David Chandler

%T  Equation of state and stress tensor in inhomogeneous compressible
    copolymer melts. Dynamic mean-field density functional approach
%A  N.M.Maurits, A.V.Zvelindovsky, and J.G.E.M.Fraaije

%T  Transient dynamics of solvatochromic shift in binary solvents
%A  Nikolai Kh.Petrov, Alexander Wiessner, and Hubert Staerk

%T  Time dependent density functional theory and the
    kinetics of lattice gas systems in contact with a wall
%A  H.P.Fischer, J.Reinhard, W.Dieterich, J.-F.Gouyet, P.Maass,
    A.Majhofer, and D.Reinel

%T  New basis set superposition error free ab initio MO-VB interaction
    potential. Molecular dynamics simulation of water at critical and
    supercritical conditions
%A  Antonino Famulari, Roberto Specchio, Maurizio Sironi,
    and Mario Raimondi

%T  Instability of a nematic phase described by the Maier-Saupe model
%A  Carmen C.Riccardi, Julio Borrajo, and Roberto J.J.Williams

%T  Evaluating and improving the cluster variation
    method entropy functional for Ising alloys
%A  Luiz G.Ferreira, C.Wolverton, and Alex Zunger

%T  X-ray scattering study of amorphous formamide
%A  Salah Nasr and Louis Bosio

%T  Depletion-force kinetics in confined colloidal mixtures
%A  E.K.Hobbie and M.J.Holter

%T  Binary collision contribution to transverse current correlation
    function of dense fluids
%A  Rajneesh K.Sharma, K.Tankeshwar, K.N.Pathak, S.Ranganathan, and
    R.E.Johnson

%T  A small system grand ensemble method for the study of
    hard-particle systems
%A  Gerardo Soto-Campos, David S.Corti, and Howard Reiss

%T  Coarsening of random interfaces in the spinodal
    decomposition of a binary fluid
%A  V.Kumaran

%T  Disordered and ordered C{_28} solids
%A  Jeongnim Kim, Giulia Galli, John W.Wilkins, and Andrew Canning

%T  Charge density wave transition and instability in interchain
    coupled organic ferromagnets with next-nearest neighboring
    hopping interaction
%A  W.Z.Wang, K.L.Yao, and H.Q.Lin

%T  Radial and orientational solvation structure
    of the sodium chloride ion pair in dimethyl sulfoxide
%A  Ashok K.Das and B.L.Tembe

%T  Theoretical study of the anomalous surface
    tension properties of liquid crystals
%A  Y.Martinez-Raton, E.Velasco, A.M.Somoza, L.Mederos, and T.J.Sluckin