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