The Journal of Chemical Physics, 2003, V 118, N 5, 1 February.
COMMUNICATIONS
Controlling molecular ground-state dissociation by optimizing vibrational
ladder climbing
T. Witte, T. Hornung, L. Windhorn, D. Proch, R. de Vivie-Riedle, M. Motzkus,
and K. L. Kompa
pp. 2021-2024
ARTICLES
Theoretical Methods and Algorithms
A concerted variational strategy for investigating rare events
Daniele Passerone, Matteo Ceccarelli, and Michele Parrinello
pp. 2025-2032
Computation of molecular Hartree-Fock Wigner intracules
Nicholas A. Besley, Darragh P. O'Neill, and Peter M. W. Gill
pp. 2033-2038
Continuum description of solvent dielectrics in molecular-dynamics simulations
of proteins
Bernhard Egwolf and Paul Tavan
pp. 2039-2056
A new concise expression for the free energy of a reaction coordinate
Ju"rgen Schlitter and Marco Kla"hn
pp. 2057-2060
Locally coupled coherent states and Herman-Kluk dynamics
M. S. Child and D. V. Shalashilin
pp. 2061-2071
Gradient-free and gradient-dependent approximations in the total energy
bifunctional for weakly overlapping electron densities
Tomasz A. Wesolowski and Fabien Tran
pp. 2072-2080
Equivalent core model: Extended theory and applications
Nikolai V. Kryzhevoi, Nickolay V. Dobrodey, and Lorenz S. Cederbaum
pp. 2081-2091
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Time-dependent interplay between electron emission and fragmentation in the
interatomic Coulombic decay
S. Scheit, L. S. Cederbaum, and H.-D. Meyer
pp. 2092-2107
Photoelectron spectroscopy of Ti [n-] clusters (n=1-130)
Shu-Rong Liu, Hua-Jin Zhai, Miguel Castro, and Lai-Sheng Wang
pp. 2108-2115
Structural and electronic properties of small titanium clusters: A density
functional theory and anion photoelectron spectroscopy study
Miguel Castro, Shu-Rong Liu, Hua-Jin Zhai, and Lai-Sheng Wang
pp. 2116-2123
Spectroscopically determined potential energy surface of H216O up to 25 000 cm-1
Sergei V. Shirin, Oleg L. Polyansky, Nikolai F. Zobov, Paolo Barletta, and
Jonathan Tennyson
pp. 2124-2129
The reaction HCl+ + CF4 [-->] HCF [4+] + Cl: Implications
for the heat of formation of CF [3+]
Eldon E. Ferguson, Thomas M. Miller, and A. A. Viggiano
pp. 2130-2134
Semiclassical calculation of thermal rate constants in full Cartesian space:
The benchmark reaction D + H2 [-->] DH + H
Takeshi Yamamoto and William H. Miller
pp. 2135-2152
Absolute total and partial cross sections for the electron impact ionization of
diborane (B2H6)
R. Basner, M. Schmidt, and K. Becker
pp. 2153-2158
Bond-forming reactions of dications: Production of ArO+ and ArO2+ in the
reaction of Ar2+ with O2
Daniela Ascenzi, Pietro Franceschi, Paolo Tosi, Davide Bassi, Malgorzata
Kaczorowska, and Jeremy N. Harvey
pp. 2159-2163
Oxygen isotopic fractionation during UV and visible light photodissociation of
ozone
Subrata Chakraborty and S. K. Bhattacharya
pp. 2164-2172
The excited electronic state of the silver-ammonia complex
Jun Miyawaki and Ko-ichi Sugawara
pp. 2173-2179
Ferromagnetic spin coupling in the manganese trimer ion evidenced by
photodissociation spectroscopy
Akira Terasaki, Tina M. Briere, Maria Kulawik, Shinichirou Minemoto, Kensuke
Tono, Akira Matsushita, and Tamotsu Kondow
pp. 2180-2185
Quantal study of the exchange reaction for N + N2 using an ab initio potential
energy surface
Dunyou Wang, James R. Stallcop, Winifred M. Huo, Christopher E. Dateo, David W.
Schwenke, and Harry Partridge
pp. 2186-2189
Optical spectroscopy of jet-cooled NiSi
Ned F. Lindholm, Dale J. Brugh, Gretchen K. Rothschopf, Shane M. Sickafoose, and
Michael D. Morse
pp. 2190-2196
Hydrogen molecular ion and molecule in two dimensions
S. H. Patil
pp. 2197-2205
Inelastic collision cross sections of CH(X 2 [Pi] ) with He(1S) on new ab
initio surfaces
D. Ben Abdallah, N. Jaidane, Z. Ben Lakhdar, A. Spielfiedel, and N. Feautrier
pp. 2206-2213
The asymmetric dimer N2-O2: Characterization of the potential energy surface
and quantum mechanical calculation of rotovibrational levels
V. Aquilanti, M. Bartolomei, E. Carmona-Novillo, and F. Pirani
pp. 2214-2222
Decay dynamics of the vibrationally activated OH-CO reactant complex
Bethany V. Pond and Marsha I. Lester
pp. 2223-2234
Characterization of the [X-tilde ] 2A1 (0,0,0) ground vibronic state of CH
[2+] by pulsed-field-ionization zero-kinetic-energy
photoelectron spectroscopy
S. Willitsch and F. Merkt
pp. 2235-2241
A monomers-in-dimers model for carboxylic acid dimers
Corinna Emmeluth, Martin A. Suhm, and David Luckhaus
pp. 2242-2255
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Quantification of order in the Lennard-Jones system
Jeffrey R. Errington, Pablo G. Debenedetti, and Salvatore Torquato
pp. 2256-2263
Thermodynamically consistent equation of state of hard sphere fluids
Byung Chan Eu and Young Gie Ohr
pp. 2264-2269
Orientational relaxation and vibrational excitation transfer in methanol-carbon
tetrachloride solutions
K. J. Gaffney, I. R. Piletic, and M. D. Fayer
pp. 2270-2278
Solute-structure dependence of solvation dynamics studied by reference
interaction-site model theory
Katsura Nishiyama, Fumio Hirata, and Tadashi Okada
pp. 2279-2285
Association in a four-coordinated, water-like fluid
Travis B. Peery and Glenn T. Evans
pp. 2286-2300
Determination of the conditional association constants from the sound velocity
data in binary liquid mixtures
Jacek Glinski
pp. 2301-2307
The cohesive energetics of solid cesium chloride
N. C. Pyper
pp. 2308-2324
13C-1H dipolar-driven 13C-13C recoupling without 13C rf irradiation in nuclear
magnetic resonance of rotating solids
K. Takegoshi, Shinji Nakamura, and Takehiko Terao
pp. 2325-2341
Quasisaddles of liquids: Computational study of a bulk Lennard-Jones system
Pooja Shah and Charusita Chakravarty
pp. 2342-2348
Surfaces, Interfaces, and Materials
Mechanism of linear and nonlinear optical effects of KDP and urea crystals
Zheshuai Lin, Zhizhong Wang, Chungtian Chen, and Ming-Hsien Lee
pp. 2349-2356
Eley-Rideal reactions of H atoms with Cl adsorbed on Au(111): Quantum and
quasiclassical studies
Joseph G. Quattrucci, Bret Jackson, and Didier Lemoine
pp. 2357-2366
Diffusion-controlled reactions with a binding site hidden in a channel
Leonardo Dagdug, Alexander Berezhkovskii, Sergey M. Bezrukov, and George H.
Weiss
pp. 2367-2373
Polymers, Biopolymers, and Complex Systems
Solution effects and the order of the helix-coil transition in polyalanine
Yong Peng, Ulrich H. E. Hansmann, and Nelson A. Alves
pp. 2374-2380
Non-Gaussian dynamics from a simulation of a short peptide: Loop closure rates
and effective diffusion coefficients
John J. Portman
pp. 2381-2391
An effective-colloid pair potential for Lennard-Jones colloid-polymer mixtures
Orlando Guzma'n and Juan J. de Pablo
pp. 2392-2397
Dynamics of deterministic fractal polymer networks: Hydrodynamic interactions
and the absence of scaling
A. Jurjiu, Th. Koslowski, and A. Blumen
pp. 2398-2404
Atomic scale fractal dimensionality in proteins
Duccio Medini and Allan Widom
pp. 2405-2410
Chain orientation and slow dynamics in elastomers by mixed magic-Hahn echo
decays
R. Fechete, D. E. Demco, and B. Blu"mich
pp. 2411-2421
Macroscopic dynamics of ferronematics
E. Jarkova, H. Pleiner, H.-W. Mu"ller, and H. R. Brand
pp. 2422-2430
A density-functional theory for polymer liquids based on the interaction site
model
Tomonari Sumi and Fumio Hirata
pp. 2431-2442
LETTERS TO THE EDITOR
Notes
Optical four wave mixing spectroscopy for multilevel systems coupled to
multimode Brownian oscillators
Jaeyoung Sung and Robert J. Silbey
pp. 2443-2445
Errata
Erratum: "Theory of solutions in the energy representation. II. Functional for
the chemical potential" [J. Chem. Phys. 117, 3605 (2002)]
Nobuyuki Matubayasi and Masaru Nakahara
p. 2446