Journal of Chemical Physics
08 Mar 1997, V106, N10.
%T Theoretical study of barrier height to linearity of bent triatomic
molecules
%A Jae Shin Lee
%T Gas phase reactions of some positive ions with
atomic and molecular hydrogen at 300 K
%A Graham B.I.Scott, David A.Fairley, Colin G.Freeman, Murray J.McEwan,
Patrik Spanel, and David Smith
%T Resonances in the predissociation of the A{^2}{ZETAOMEGA} state of MgBr
%A Rovshan G.Sadygov, Joelle Rostas, Guy Taieb, and David R.Yarkony
%T Quantum dynamical stereochemistry of atom-diatom reactions
%A Marcelo P.de Miranda and David C.Clary
%T Fourier transform infrared emission study of the mechanism and dynamics of
HOI formed in the reaction of alkyl iodides with O({^3}P)
%A Richard A.Loomis, Jody J.Klaassen, Jorg Lindner, Patty G.Christopher,
and Stephen R.Leone
%T Photodissociation spectroscopy of CaCH{_4}{^+}
%A J.Chen, Y.C.Cheng, and P.D.Kleiber
%T Diatomics-in-molecules description of the Rg-Hal{_2}
rare gas - halogen van der Waals complexes with applications to He-Cl{_2}
%A B.L.Grigorenko, A.V.Nemukhin, A.A.Buchachenko, N.F.Stepanov,
and S.Ya.Umanskii
%T New measurements of appearance potentials and optical absorption of
Na{_2}F and Na{_3}O
%A D.T.Vituccio, R.F.W.Herrmann, O.Golonzka, and W.E.Ernst
%T The Cl0{_4} radical. Experiment vs.theory
%A Timothy J.Van Huis and Henry F.Schaefer III
%T Potential energy surfaces for the Ta{^+} + C{_2} reaction
%A S.Roszak and K.Balasubramanian
%T Benchmark calculations with correlated molecular wave functions.
VIII. Bond energies and equilibrium geometries of the CH{_n} and
C{_2}H{_n} (n = 1-4) series
%A Kirk A.Peterson and Thom H.Dunning, Jr.
%T Numerical analysis of Solomon echo amplitudes in static solids
%A Pascal P.Man
%T Laser induced fluorescence spectra and carbonyl wagging potential energy
functions for the S{_1}(n,{pi}{^*}) excited states of
tetrahydrufuran-3-one and tetrahydrothiophen-3-one.
Correlation between inversion barrier and angle strain for cyclic ketones
%A Paul A.Sagear, S.N.Lee, and Jaan Laane
%T Erratum: Ar-I{_2} interactions. The models on the diatomics-in-molecule
approach
[J.Chem.Phys.104, 9913 (1996)]
%A A.A.Buchachenko and N.F.Stepanov
%T A theoretical simulation of the 1s --> 2{pi} excitation and deexcitation
spectra of the NO molecule
%A Reinhold Fink
%T Correlation formula for the couplings at crossings
between ionic anc covalent molecular states
%A Vincenzo Aquilanti, David Cappelletti, and Fernando Pirani
%T Analytical potential energy surface for the NH{_3} + H <--> NH{_2} + H{_2}
reaction. Application of variational transition-state theory and analysis
of the equilibrium constants and kinetic isotope effects using curvilinear
and rectilinear coordinates
%A J.C.Corchado and J.Espinosa-Garcia
%T Theoretical study of the electronic states of Rh{_5}
%A D.Majumdar and K.Balasubramanian
%T Unimolecular dissociation dynamics of highly vibrationally excited DCO
(X{^~2}A'). I. Investigation of dissociative resonance states by
stimulated emission pumping spectroscopy
%A C.Stock, Xiaonong Li, H.-M.Keller, R.Schinke, and F.Temps
%T Unimolecular dissociation dynamics of highly vibrationally excited
DCO(X{^-}2}A'). II. Calculation of resonance energies and widths and
comparison with high-resolution spectroscopic data
%A Hans-Martin Keller, Michael Stumpf, Thomas Schroder, Christoph Stock,
Friedrich Temps, Reinhard Schinke, Hans-Joachim Werner, Cornelia Bauer,
and Pavel Rosmus
%T A comparison of two methods for direct tunneling
dynamics. Hydrogen exchange in the glycolate anion as a test case
%A Zorka Smedarchina, Antonio Fernandez-Ramos and Miguel A.Rios
%T Photoinduced charge-transfer dissociation in
van der Waals complexes. 5. Na{^..}XCH{_3}(X=F,Cl and Br)
%A X.Y.Chang, R.Ehlich, A.J.Hudson, J.C.Polanyi, and J.-X.Wang
%T He scattering from random adsorbates, disordered compact islands and
fratal submonolayers. Intensity manifestations of surface disorder
%A A.T.Yinnon, D.A.Lidar-Hamburger, I.Farbman, R.B.Gerber, P.Zeppenfeld,
M.A.Krzyzowski, and G.Comsa
%T Exciton effects in the nonlinear optical susceptibilities of molecular
crystals
%A R.W.Munn
%T Hyperfine coupling constants of organic radicals
%A S.Ajith Perera, Lynn M.Salemi, and Rodney J.Bartlett
%T Isothermal study of the kinetics of carbon monoxide oxidation on Pt(111).
Rate dependence on surface coverages
%A Francisco Zaera, Jinyao Liu, and Mingde Xu
%T Adiabatic theory of laser-induced vibrational
predesorption of physisorbed molecules. Application to a CO/NaCl system
%A Y.Ohtsuki, T.Kato, Y.Fujimura, and S.H.Lin
%T Comment on: Perturbation-dependent atomic orbitals
for the calculation of spin-rotation constants and rotational g tensors
%A S.M.Cybulski and D.M.Bishop
%T Calculation of magnetic properties. VI.Electron correlated nuclear
shielding constants and magnetizabilities for thirteen small molecules
%A Slawomir M.Cybulski and David M.Bishop
%T Raman spectroscopy of the v{_1}N-H stretch fundamental in isocyanic acid
(HNCO). State mixing probed by photoacoustic spectroscopy and by
photodissociation of vibrationally excited states
%A Steven S.Brown, H.Laine Berghout, and F.Fleming Crim
%T A coupled-cluster ab initio studey of triplet
C{_3}H{_2} and the neutral-neutral reaction to interstellar C{_3}H
%A Christian Ochsenfeld, Ralf I.Kaiser, Yuan T.Lee, Arthur G.Suits, and
Martin Head-Gordon
%T Ab initio direct dynamics study of OH + HCl --> Cl + H{_2}O
%A Rozeanne Steckler, Glenn Thurman, John D.Watts, and Rodney J.Bartlett
%T The direction of electric dipole moment of ICl A{^3}{PI}{_1} state through
the analysis of the Stark modulation spectroscopy
%A Takaaki Takei, Akiyoshi Watanabe, and Yoshito Amako
%T Combined high resolution infrared and microwave
study of bromochlorofluoromethane
%A Alfred Bauder, Andreas Beil, David Luckhaus, Franz Muller,
and Martin Quack
%T Dissociative adsorption of H{_2} on Cu(100). A four-dimensional study of
the effect of rotational motion on the reaction dynamics
%A R.C.Mowrey, G.J.Kroes, G.Wiesenekker, and E.J.Baerends
%T Density-matrix-electronic-oscillator representation
of optical spectroscopy of semiconductor nanocrystals
%A S.Yokojima, T.Meier, and S.Mukamel
%T Structure and energetics of small helium clusters.
Quantum simulations using a recent perturbational pair potential
%A Marius Lewerenz
%T The determination of an accurate isotope dependent potential energy
surface for water from extensive ab initio calculations and experimental
data
%A Harry Partridge and David W.Schwenke
%T Effect of chemical reaction on diffusion
of diluted gas.Simulations by means of two Monte Carlo methods
%A B.Nowakowski and A.Lemarchand
%T Sampling protein conformations using segment libraries and
a genetic algorithm
%A John R.Gunn
%T Coulomb screening and exciton binding energies in conjugated polymers
%A Eric Moore, Benjamin Gherman, and David Yaron
%T Molecular thermodynamics of binary mixture adsorption. A scaled particle
theory approach
%A Julian Talbot
%T Theoretical study of the prewetting transition in polymer blends
%A Gerald G.Pereira
%T Structure and solvation forces in confined films. Linear and branched
alkanes
%A Jianping Gao, W.D.Luedtke, and Uzi Landman
%T The dynamic mean-field density functional method and its application to
the mesoscopic dynamics of quenched block copolymer melts
%A J.G.E.M.Fraaije, B.A.C.van Vlimmeren, N.M.Maurits, M.Postma, O.A.Evers,
C.Hoffmann, P.Altevogt, and G.Goldbeck-Wood
%T Dielectric study of phase transitions in 3-nitro-4-chloro-aniline
%A Stanislaw Wrobel, B.Thimme Gowda, and Wolfgang Haase
%T Fluctuations in the random sequential adsorption
of disks and parallel squares. Finite size effects at low coverages
%A F.L.Roman, J.A.White, and S.Velasco
%T Novel procedure to determine coexistence lines by computer simulation.
Application to hard-core Yukawa model for charge-stabilized colloids
%A Evert Jan Meijer and Fouad El Azhar
%T Continuum solvation models. A new approach to
the problem of solute's charge distribution and cavity boundaries
%A Benedetta Mennucci and Jacopo Tomasi
%T Universal binary theory of photochemical charge separation
and distribution
%A A.I.Burshtein and P.A.Frantsuzov
%T Semiflexible chains under tension
%A B.-Y.Ha and D.Thirumalai
%T Homogeneous nucleation rates for n-pentanol from expansion
wave tube experiments
%A C.C.M.Luijten, O.D.E.Baas, and M.E.H.van Dongen
%T Excluded volume anisotropy and two-cavity distribution functions
in hard sphere fluids
%A Dor Ben-Amotz
%T Time resolved four- and six-wave mixing in liquids. Part II. Experiments
%A Thomas Steffen and Koos Duppen