Journal of Chemical Physics
08 Dec 1997, V107, N22.
%T Non-adiabatic effects in molecular adiabatic
systems. Application to linear plus quadratic
EOe system
%A Michael Baer
%T Determination of differential-cross-section moments from
polarization-dependent product velocity distributions of
photoinitiated bimolecular reactions
%A T.Peter Rakitzis, S.Alex Kandel, and Richard N.Zare
%T Differential cross section polarization moments. Location of the
D-atom transfer in the transition-state region for the reactions
Cl + C{_2}D{_6} --> DCl (v'=0,J'=1) +
C{_2}D{_5} and Cl + CD{_4} --> DC1 (v'=0,J'=1) + CD{_3}
%A T.Peter Rakitzis, S.Alex Kandel, Topaz Lev-On, and Richard N.Zare
%T Conical intersections betweeen the two lowest {^1}A' potential
energy surfaces of HCN, and the role of three-body effects
%A A.J.C.Varandas, A.I.Voronin, and P.Jimeno
%T Structure and dynamics of molecular ions in clusters.
I{_2}{^-} in flexible CO{_2}
%A Branka M.Ladanyi and Robert Parson
%T Vertical and adiabatic electronic excitations in biphenylene.
A theoretical study
%A M.E.Beck, R.Rebentisch, G.Hohlneicher, M.P.Fulscher,
L.Serrano-Andres, and B.O.Roos
%T Coupled cluster calculations for HC{_9}NH{^+}, a cation
of interest to astrochemistry`
%A A.Heyl, P.Botschwina, and T.Hirano
%T Improved method for calculating projected frequencies along a
reaction path
%A Anwar G.Baboul and H.Bernhard Schlegel
%T Van der Waals potentials of He{_2}, Ne{_2} and Ar{_2} with
the exchange energy calculated by the surface integral method
%A U.Kleinekathofer, K.T.Tang, J.P.Toennies, and C.L.Yiu
%T Approximations based on the adiabatic treatment
of rotation for resonances
%A Jianxin Qi and Joel M.Bowman
%T The predissociation mechanisms of the e{^1}{PI}{_u} and the
b'{^1}{1/2}{^+}{_u} states of N{_2}
%A B.Buijsse and W.J.van der Zande
%T Reactions of N and NO on Pt(335)
%A Hong Wang, R.G.Tobin, Craig L.DiMaggio, Galen B.Fisher,
and David K.Lambert
%T A subpicosecond pump-probe laser study of ionization and
geminate charge recombination kinetics in alkane liquids
%A Laurens D.A.Siebbeles, Uli Emmerichs, Andries Hummel,
and Huib J.Bakker
%T Global energy dependence of N{_2}O{^+}(A{^2}{SIGMA}{^+}) photoion
alignment
%A Romith Das, Chuanyong Wu, and E.D.Poliakoff
%T Highly excited vibrational states of HCP and their analysis in
terms of periodic orbits. The genesis of saddle-node states and
their spectroscopic signature
%A Christian Beck, Hans-Martin Keller, S.Yu.Grebenshchikov,
Reinhard Schinke, Stavros C.Farantos, Koichi Yamashita,
and Keiji Morokuma
%T Electronically excited states in size selected solvated alkali
metal atoms. II. Isotope effects in the spectroscopy of sodium
water and sodium ammonia complexes
%A Claus Peter Schulz and Claudia Nitsch
%T Ab-initio theoretical study of dipole-bound anions of molecular
complexes. (HF){_3}{^-} and (HF){_4}{^-} anions
%A Riet Ramaekers, Dayle M.A.Smith, Johan Smets, and Ludwik Adamowicz
%T Control of molecular chirality
%A Jiushu Shao and Peter Hanggi
%T The triatomic Eckart-frame kinetic energy operator
in bond coordinates
%A Hua Wei and Tucker Carrington, Jr.
%T Investigation of the pure rotational spectrum of magnesium
monobromide by Fourier transform microwave spectroscopy
%A Kaley A.Walker and Michael C.L.Gerry
%T Spectroscopic characterization of the metastable
3p{pi} {^3}{PI}{_0}+{_,0}- valence states and the 4s {^3}{SIGMA}{^+}
Rydberg states of the MgKr and MgXe van der Waals molecule
%A John G.Kaup and W.H.Breckenridge
%T The microwave spectrum of the NHD radical in the
ground electronic state {^2}A"
%A Kaori Kobayashi, Hiroyuki Ozeki, Shuji Saito,
Mizuho Tonooka, and Satoshi Yamamoto
%T The oxygen vacancy at the surface and in bulk MgO.
An embedded-cluster study
%A Erminia Scorza, Uwe Birkenheuer, and Cesare Pisani
%T Surface composition and structure of GaN epilayers on sapphire
%A J.Ahn, M.M.Sung, J.W.Rabalais, D.D.Kolelske, and A.E.Wickenden
%T The coupling of electron thermalization and electron
attachment in CCl{_4}/Ar and CCl{_4}/Ne mixtures
%A Ken-ici Kowari, Ki Leung, and Bernie D.Shizgal
%T Photodissociation of C-H and C-O bonds of p-methoxy-toluene and
p-methoxybenzyl alcohol in solution
%A Masao Fujiwara and Kaoru Toyomi
%T Optical spectroscopy of jet-cooled FeC
between 12,000 cm{^-1} and 18,100 cm{^-1}
%A Dale J.Brugh and Michael D.Morse
%T Characteristics and dynamics of superexcited states
of diatomic molecules. General theoretical procedure
%A Miyabi Hiyama, Nobuhiro Kosugi, and Hiroki Nakamura
%T Energy transfer in rare gas collisions with self-assembled
monolayers
%A Sylvie B.M.Bosio and William L.Hase
%T Absorption study of an aggregated porphyrin under high pressure
%A I.Y.Chan and A.J.Hallock
%T A new He-CO interaction energy surface with vibrational coordinate
dependence. I. Ab initio potential and infrared spectrum
%A Tino G.A.Heijem, Robert Moszynski, Paul E.S.Wormer,
and Ad van der Avoird
%T A new He-CO interaction energy surface with vibrational coordinate
dependence. II. The vibrational deactivation of CO({nu} = 1) by
inelastic collisions with {^3}He and {^4}He
%A J.P.Reid, H.M.Quiney, and C.J.S.M.Simpson
%T Diffusion-controlled reactions in an electric field.
Effects of an external boundary and competition between sinks
%A S.D.Traytak and M.Tachiya
%T Local parabolic reference approximation of thermal Feynman path
integrals in quantum Monte Carlo simulations
%A Cecilia E.Chao and Hans C.Andersen
%T A thermodynamic basis for charged particles
transport in viscoelastic fluids
%A A.Estrada-Flores, L.F.del Castillo, and Patricia Goldstein
%T Dwell time of non-adiabatic transfer reaction.
Solvent dynamic effects
%A Dah-Yen Yang and Sheh-Yi Sheu
%T Simple reversible molecular dynamics algorithms
for Nose'-Hoover chain dynamics
%A Seogjoo Jang and Gregory A.Voth
%T Microscopic theory of critical folding nuclei and
reconfiguration activation barriers in folding proteins
%A Shoji Takada and Peter G.Wolynes
%T Critical unmixing of polymer solutions
%A Helge Frauenkron and Peter Grassberger
%T Oscillating chemical reactions and phase separation
simulated by molecular dynamics
%A Kenneth Geisshirt, Eigil Praestgaard, and Soren Toxvaerd
%T Viscous fingering in periodically heterogeneous
porous media. Part I: Formulation and linear instability
%A A.De Wit and G.M.Homsy
%T Viscous fingering in periodically heterogeneous porous media.
Part II: Numerical simulations
%A A.De Wit and G.M.Homsy
%T The simulation of electronic absorption spectrum of a chromophore
coupled to a condensed phase environment. Maximum entropy versus
singular value decomposition approaches
%A S.A.Egorov, E.Gallicchio, and B.J.Berne
%T On the phase equilibria of the He - H{_2}O mixture.
Perturbation theory results
%A O.H.Scalise
%T The local order in liquid water studied through
restricted averages of the angular correlation function
%A Alberto De Santis and Dario Rocca
%T Microwave spectroscopy of supercritical water
%A K.Okada, Y.Imashuku, and M.Yao
%T Effect of patterned surface on diblock-copolymer
melts and polymer blends near the critical point
%A D.Petera and M.Muthukumar
%T Theoretical studies of the available volume for adsorption
in a random quenched and depleted disordered medium
%A Paul R.Van Tassel
%T Acetonitrile. A critical test case for solvent induced
hyperpolarizabilities obtained by the reaction field model
%A Patrick Norman, Yi Luo, and Hans Agren
%T Excitation transfer from azo dye to nematic
host during photoisomerization
%A T.V.Galstyan, B.Saad, and M.M.Denariez-Roberge
%T Many-particle effects on the relaxation kinetics
of fast reversible reactions of the type A+B{^-->}{_<--}C
%A Jaeyoung Sung, Kook Joe Shin, and Sangyoub Lee
%T Activated diffusion of benzene in NaY zeolite. Rate constants
from transition state theory with dynamical corrections
%A Fabien Jousse and Scott M.Auerbach