The Journal of Chemical Physics, 2003, V 119, N 10, September 8.

COMMUNICATIONS


TE Insights into dynamics of the F+CD_{4} reaction via product pair
   correlation
AU Jingang Zhou, Jim J.Lin, Weicheng Shiu, and Kopin Liu
PP 4997-5000


TE Solvation of hydroxyl ions in water
AU A.Botti, F.Bruni, S.Imberti, M.A.Ricci, and A.K.Soper
PP 5001-5004

ARTICLES

Theoretical Methods and Algorithms

TE Bound states of positron with urea and acetone molecules using
   configuration interaction ab initio molecular orbital approach
AU Masanori Tachikawa, Robert J.Buenker, and Mineo Kimura
PP 5005-5009

TE Simulation of quantum processes using entangled trajectory
   molecular dynamics
AU Arnaldo Donoso, Yujun Zheng, and Craig C.Martens
PP 5010-5020

TE Analytic gradients for excited states in the coupled-cluster
   model CC2 employing the resolution-of-the-identity approximation
AU Andreas Koehn and Christof Haettig
PP 5021-5036

TE Topography of molecular scalar fields. I. Algorithm and
   Poincare-Hopf relation
AU P.Balanarayan and Shridhar R.Gadre
PP 5037-5043

TE Analytical energy gradients for internally contracted
   second-order multireference perturbation theory
AU Paolo Celani and Hans-Joachim Werner
PP 5044-5057

TE Nonadiabatic processes involving three electronic states. I.
   Branch cuts and linked pairs of conical intersections
AU Seungsuk Han and David R.Yarkony
PP 5058-5068

Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry

TE Influence of laser bandwidth and transit time on the excitation
   probability of a rovibrational two-level system
AU S.Marienfeld, Y.Pashayan, N.V.Vitanov, B.W.Shore, H.Hotop, and
   K.Bergmann
PP 5069-5077

TE Photodissociation of allyl-d_{2} iodide excited at 193 nm:
   Stability of highly rotationally excited H_{2}CDCH_{2} radicals
   to C-D fission
AU D.E.Szpunar, Y.Liu, M.J.McCullagh, L.J.Butler, and J.Shu
PP 5078-5084

TE Vacuum ultraviolet mass-analyzed threshold ionization
   spectroscopy of vinyl bromide: Franck-Condon analysis and
   vibrational assignment
AU Mina Lee and Myung Soo Kim
PP 5085-5093

TE Characterization of dihydrogen-bonded D-H...H-A complexes on the
   basis of infrared and magnetic resonance spectroscopic parameters
AU Hubert Cybulski, Magdalena Pecul, Joanna Sadlej, and
   Trygve Helgaker
PP 5094-5104

TE Theory of a two-step enantiomeric purification of racemic
   mixtures by optical means: The D_{2}S_{2} molecule
AU Ioannis Thanopulos, Petr Kral, and Moshe Shapiro
PP 5105-5116

TE A theoretical study of the conversion of gas phase methanediol
   to formaldehyde
AU David R.Kent IV, Susanna L.Widicus, Geoffrey A.Blake, and
   William A.Goddard III
PP 5117-5120

TE Nitrobenzene rotational energy barrier: A survey of several ab
   initio methods
AU J.C.Sancho-Garcia and A.J.Perez-Jimenez
PP 5121-5127

TE Analysis of the bonding and reactivity of H and the Al_{13}
   cluster using density functional concepts
AU A.Man~anes, F.Duque, F.Mendez, M.J.Lopez, and J.A.Alonso
PP 5128-5141

TE Relativistic correlating basis sets for the main group elements
   from Cs to Ra
AU Takeshi Noro, Masahiro Sekiya, You Osanai, Eisaku Miyoshi, and
   Toshikatsu Koga
PP 5142-5148

TE Photochemistry of phenol-(NH_{3})_{n} clusters: Solvent effect
   on a radical cleavage of an OH bond in an electronically excited
   state and intracluster reactions in the product
   NH_{4}(NH_{3})_{n-1} (n<=5)
AU Kota Daigoku, Shun-ichi Ishiuchi, Makoto Sakai, Masaaki Fujii,
   and Kenro Hashimoto
PP 5149-5158

TE The 1,5-H-shift in 1-butoxy: A case study in the rigorous
   implementation of transition state theory for a multirotamer
   system
AU Luc Vereecken and Jozef Peeters
PP 5159-5170

Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation

TE Diffusion in inhomogeneous and anisotropic media
AU Michael Christensen and J.Boiden Pedersen
PP 5171-5175

TE Infrared Q-branch absorption and rotationally-hindered species
   in liquids
AU A.Medina, J.M.M.Roco, A.Calvo Hernandez, and S.Velasco
PP 5176-5184

TE A simple polarizable model of water based on classical Drude
   oscillators
AU Guillaume Lamoureux, Alexander D.MacKerell, Jr., and Benoit Roux
PP 5185-5197

TE Generalized mean spherical approximation for a model of water
   with dipole, quadrupole, and short-range potential of
   tetrahedral symmetry
AU Carlos Manuel Carlevaro, Lesser Blum, and Fernando Vericat
PP 5198-5215

TE The phase behavior of a binary mixture of rodlike and disclike
   mesogens: Monte Carlo simulation, theory, and experiment
AU A.Galindo, A.J.Haslam, S.Varga, G.Jackson, A.G.Vanakaras,
   D.J.Photinos, and D.A.Dunmur
PP 5216-5225

Surfaces, Interfaces, and Materials

TE Quantitative analysis of orientational order in the molecular
   monolayer by surface second harmonic generation
AU Yi Rao, Yi-song Tao, and Hong-fei Wang
PP 5226-5236

TE Resonance Raman spectroscopic study of fused multiporphyrin
   linear arrays
AU Dae Hong Jeong, Sung Moon Jang, In-Wook Hwang, Dongho Kim,
   Yoichi Matsuzaki, Kazuyoshi Tanaka, Akihiko Tsuda,
   Takeshi Nakamura, and Atsuhiro Osuka
PP 5237-5252

TE Identification of new adsorption sites of H and D on rhodium(100)
AU G.Pauer, A.Eichler, M.Sock, M.G.Ramsey, F.Netzer, and A.Winkler
PP 5253-5266

TE Variable single electron charging energies and percolation
   effects in molecularly linked nanoparticle films
AU P.-E.Trudeau, A.Escorcia, and A.-A.Dhirani
PP 5267-5273

TE Monte Carlo simulations of copolymer adsorption at planar
   chemically patterned surfaces: Effect of surface domain sizes
AU James J.Semler and Jan Genzer
PP 5274-5280

TE Electromagnetic contribution to surface enhanced Raman
   scattering revisited
AU P.Etchegoin, L.F.Cohen, H.Hartigan, R.J.C.Brown, M.J.T.Milton,
   and J.C.Gallop
PP 5281-5289

Polymers, Biopolymers, and Complex Systems

TE Polymer-specific effects of bulk relaxation and stringlike
   correlated motion in the dynamics of a supercooled polymer melt
AU M.Aichele, Y.Gebremichael, F.W.Starr, J.Baschnagel, and
   S.C.Glotzer
PP 5290-5304