Journal of Chemical Physics
22 Jan 1998, V108, N4.
%T Ab initio calculation for potential energy surfaces
relevant to the microscropic reaction pathway for:
Mg(3s3p{^1}P{_1})+H{_2} --> MgH({^2}{1/2}{^+})+H
%A Yaw-Ren Ou, Dean-Kuo Liu, and King-Chuen Lin
%T Theoretical study of the low-lying electronic
states of XeO and XeS
%A Masato Yamanishi, Kimihiko Hirao, and
Koichi Yamashita
%T Electron impact overtone excitation via the {^2}{SIGMA}{_u}
resonance in N{_2} films physisorbed on Ag(110)
at 15 K
%A F. Bartolucci, R. Franchy, J.A.M.C. Silva,
A.M.C. Moutinho, D. Teillet-Billy, and
J.P. Gauyacq
%T Basis set convergence study of the atomization
energy, geometry, and anharmonic force field
of SO{_2}. The importance of inner polarization
functions
%A Jan M.L. Martin
%T Nonlocality of the density functional for exchange
and correlation. Physical origins and chemical
consequences
%A John P. Perdew, Matthias Ernzerhof,
Ales Zupan, and Kieron Burke
%T The spectroscopy of the CdCH{_3} radical and
its positive ion
%A Segey I. Panov, David E. Powers and
Terry A. Miller
%T Evaluation of coherent-state path integrals in
statistical mechanics by matrix multiplication
%A Bernd Burghardt, Joachim Eicke, and
Joachim Stolze
%T Dynamics of the H atom abstraction of D
adsorbed on Si(100)
%A Steven A. Buntin
%T Quantum chemical study of simple positronic
systems using explicitly correlated gaussian
functions -PsH and PsLi+
%A K. Strasburger and H. Chojnacki
%T Use of negative complex potential as absorbing
potential
%A Jiu-Yuan Ge and John Z.H. Zhang
%T Tert-butyl nitrite surface photochemistry, the
transition from submonolayer to multilayer be-
havior
%A Hans G. Jenniskens, Laurent Philippe,
Wouter van Essenberg, Malcolm Kadodwala,
and Aart W. Kleyn
%T Interaction of oxygen with Al(111) at elevated
temperatures
%A J. Trost, H.Brune, J. Wintterlin, R.J. Behm,
and G. Ertl
%T The boundary between liquid-like and solid-like
behavior in magnetic resonance
%A Warren S. Warren and Sangdoo Ahn
%T Geometric phases and quantum dynamics in spin-orbit
coupled systems
%A Jorg Schon and Horst Koppel
%T Coherent two-dimensional Raman scattering. Fre-
quency-domain measurement of the intra-and inter-
molecular vibrational interactions
%A Minhaeng Cho, Ko Okumura, and
Yoshitaka Tanimura
%T Ab initio dynamic multipole polarizabilities and
hyperpolarizabilities of H{_2}O and the long-range
interaction coefficients for its dimer
%A Dirk Spelsberg and Wilfried Meyer
%T Thermal stimulation of the surface termination
of LaAlO{_3}{100}
%A J. Yao, P.B. Merrill, S.S. Perry, D. Marton,
and J.W. Rabalais
%T Photodestruction spectroscopy of carbon disulfide
cluster anions (CS{_2}){_n}{^-}, n=1-4. Evidence for the
dimer core structure and competitive reactions
of the dimer anion
%A Toshihiko Maeyama, Takanobu Oikawa,
Tohru Tsumura, and Naohiko Mikami
%T Methods for constraining zero-point energy in
classical Monte Carlo transition-state theory
%A Alison J. Marks
%T The HH{^-1}{SIGMA}{_g} state of the hydrogen
molecule
%A L. Wolniewicz
%T Effect of guest-host interactions on Raman
spectrum of a CO{_2} clathrate hydrate single-crystal
%A Tomoko Ikeda, Shinji Mae, and
Tsutomu Uchida
%T The hindered rotor density-of-states
%A Richard B. McClurg
%T Calculation of contributions of one-and two-
electron spin-orbit coupling terms to the
parity-violating energy shifts for amino
acids and helical alkanes
%A Hiroshi Kiyonaga, Kenji Morihashi, and
Osamu Kikuchi
%T Nanosecond time-resolved FTIR emission spectroscopy.
Monitoring the energy distribution of highly
vibrationally excited molecules during
collisional deactivation
%A Charles D. Pibel, Egor Sirota,
Jerrell Brenner, and Hai-Lung Dai
%T Resonant dissociation of DNA bases by subionization
electrons
%A Michael A. Huels, Ina Hahndorf, Eugen Illenberger,
and Leon Sanche
%T Production of maximally aligned O({^1}D) atoms from
two-step photodissociation of molecular oxygen
%A A.T.J.B. Eppink, D.H. Parker, M.H.M. Janssen,
B. Buijsse, and W.J. van der Zande
%T Electro-optic response of chiral helicenes in
isotropic media
%A D. Beljonne, M. Kauranen, Z. Shuai,
T. Verbiest, J.L. Bredas, and A. Persoons
%T Comment on: Examining the influence of the
[Zn(H{_2}O){_6}]{^2+} geometry change on the Monte Carlo
simulations of Zn{^2+} in water
[J. Chem. Phys. 105(14), 5968 (1996)]
%A M.I. Bernal-Uruchurtu, J. Hernandez-Cobos,
and I. Ortega-Blake
%T Reply to the Comment on; Examining the influence
of the [Zn(H{_2}O){_6}]{^2+} geometry change on the Monte
Carlo simulation of Zn{^2+} in water
%A Enrique Sanchez Marcos, Jose M. Martinez,
and Rafael R. Pappalardo
%T Transferable pair potentials for the description
of liquid alkali metals
%A M. Boulahbak, N. Jakse, J.-F. Wax, and
J.-L Bretonnet
%T Free energy of hydration of a molecular ionic
solute tetramethylammonium ion
%A Shekhar Garde, Gerhard Hummer, and
Michael E. Paulaitis
%T Pressure-induced dynamics in solid n-alkanes as
probed by optical spectroscopy
%A J. Friebel, J. Friedrich, A. Suisalu,
J. Kikas, An. Kuznetsov, A. Laisaar,
and K. Leiger
%T Pressure and temperature effects on {^2}H spin-lattice
relaxation times and {^1}H chemical shifts in tert-butyl
alcohol- and urea-D{_2}O solutions
%A Koji Yoshida, Kazuyasu Ibuki, and Masakatsu Ueno
%T Diffusion mechanisms of short-chain alkanes on
metal substrates. Unique molecular features
%A Janhavi S. Raut and Kristen A. Fichthorn
%T Effects of chain branching on the structure of
interfacial films of decane isomers
%A Jee-Ching Wang and Kristen A. Fichthorn
%T Diffusion-driven front instabilities in the chlorite-
tetrathionate reaction
%A Dezso Horvath and Agota Toth
%T Brownian dynamics simulation of a polymer
molecule in solution under elongational
flow
%A U.S. Agarwal, Rohit Bhargava, and R.A. Mashelkar
%T Stability of H, D, {^14}N and {^15}N atoms in solid
ammonia above 100K
%A L.G. DeMarco, A.S. Brill, and D.G. Crabb
%T Nonlinear Poisson-Boltzmann theory of a double
layer at a rough metal/electrolyte interface.
A new look on the capacitance data on solid
electrodes
%A L.I. Daikhin, A.A. Kornyshev, and M. Urbakh
%T Conformational transitions in a lattice
model of a three-component mixture of
solvent, amphiphile and soluble polymers
%A D.E. Jennings, Yu.A. Kuznetsov,
E.G. Timoshenko and K.A. Dawson
%T Phase behavior of semiflexible tangent hard sphere
chains
%A Herb Fynewever and Arun Yethiraj
%T A simple theory and Monte-Carlo simulations for
recognition between random heteropolymers and
disordered surfaces
%A Arup K. Chakraborty and D. Bratko
%T Freezing of compact random heteropolymers with
correlated sequence fluctuations
%A Arup K. Chakraborty, Eugene I. Shakhnovich,
and Vijay S. Pande
%T Model protein conformations via pair correlation
functions, distance matrix, and embedding algorithm
%A Hin Hark Gan and Byung Chan Eu
%T Coarsening of cubic lattice domains observed in
non-ionic surfactant system
%A M. Imai, T. Kato, and D. Schneider
%T Experimental study of dynamics of
topological defects in nematic
polymer liquid crystals
%A Wei Wang, Toshio Shiwaku, and
Takeji Hashimoto
%T Infrared study of water in benzene at high
temperatures and pressure
%A Seiya Furutaka and Shun-ichi Ikawa
%T Shear thinning vs. shear thickening in associating
fluids
%A G.T. Evans
%T On the stochastic approach to the calculation of
chemical reaction times and its deterministic
limit
%A S. Simons
%T Photoinduced changes in the complex index of
refraction in conjugated polymer/fullerene
blends
%A E. Kirk Miller, Kwanghee Lee, Kobi Hasharoni,
J.C. Hummelen, Fred Wudl, and Alan J. Heeger
%T Improved analytical investigation of the
hard particle system. 2D and 3D cases
%A U.F. Edgal and D.L. Huber
%T Transition path sampling and the calculation
of rate constants
%A Christoph Dellago, Peter G. Bolhuis,
Felix S. Csajka, and David Chandler
%T Effect of the solvent density and species on
the back-electron transfer rate in the hexa-
methylbenzene/tetracyanoethylene charge-transfer
complex
%A Y. Kimura, Y. Takebayashi, and N. Hirota