The Journal of Chemical Physics, 2003, V 119, N 1, July 1.

COMMUNICATIONS

TE Kohn-Sham equations for nanowires with direct current
AU D.S.Kosov
PP 1-5

TE Infrared-active vibron bands associated with substitutional
   impurities in solid parahydrogen
AU Robert J.Hinde
PP 6-9

TE Tunneling splitting in polyatomic molecules: Application to
   malonaldehyde
AU Gennady V.Mil'nikov, Kiyoshi Yagi, Tetsuya Taketsugu,
   Hiroki Nakamura, and Kimihiko Hirao
PP 10-13

ARTICLES

Theoretical Methods and Algorithms

TE A potential energy surface construction scheme for accurate
   reaction rate calculations: General approach and a test for the
   H+CH_{4}-->H_{2}+CH_{3} reaction
AU Tao Wu and Uwe Manthe
PP 14-23

TE Dissipative quantum dynamics of anharmonic oscillators with the
   multiconfiguration time-dependent Hartree method
AU M.Nest and H.-D.Meyer
PP 24-33

TE Restricted density functional theory of linear time-dependent
   properties in open-shell molecules
AU Zilvinas Rinkevicius, Ingvar Tunell, Pawel Salek, Olav Vahtras,
   and Hans Agren
PP 34-46

TE The parallel implementation of a full configuration interaction
   program
AU Zhengting Gan, Yuri Alexeev, Mark S.Gordon, and Ricky A.Kendall
PP 47-59

TE Bohmian versus semiclassical description of interference
   phenomena
AU Yi Zhao and Nancy Makri
PP 60-67

TE Torsional path integral Monte Carlo method for calculating the
   absolute quantum free energy of large molecules
AU Thomas F.Miller III and David C.Clary
PP 68-76

TE Semiclassically optimized complex absorbing potentials of
   polynomial form. II. Complex case
AU Bill Poirier and Tucker Carrington, Jr.
PP 77-89

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

TE Exploiting both C_{3v} symmetry and sparsity in vibrational
   calculations for methanelike molecules
AU Bill Poirier
PP 90-93

TE Using C_{3v} symmetry with polyspherical coordinates for methane
AU Xiao-Gang Wang and Tucker Carrington, Jr.
PP 94-100

TE A contracted basis-Lanczos calculation of vibrational levels of
   methane: Solving the Schroedinger equation in nine dimensions
AU Xiao-Gang Wang and Tucker Carrington, Jr.
PP 101-117

TE Infrared action spectroscopy and time-resolved dynamics of the
   OD-CO reactant complex
AU Ilana B.Pollack, Maria Tsiouris, Helen O.Leung, and
   Marsha I.Lester
PP 118-130

TE Singlet-triplet excitation spectrum of the CO-He complex. I.
   Potential surfaces and bound-bound CO(a ^{3}Pi<--X
   ^{1}Sigma^{+}) transitions
AU W.B.Zeimen, G.C.Groenenboom, and A.van der Avoird
PP 131-140

TE Singlet-triplet excitation spectrum of the CO-He complex. II.
   Photodissociation and bound-free CO(a ^{3}Pi<--X ^{1}Sigma^{+})
   transitions
AU W.B.Zeimen, G.C.Groenenboom, and A.van der Avoird
PP 141-148

TE Two-pulse atomic coherent control spectroscopy of Eley-Rideal
   reactions: An application of an atom laser
AU Solvejg Jorgensen and Ronnie Kosloff
PP 149-160

TE Dynamical tunneling in molecules: Role of the classical
   resonances and chaos
AU Srihari Keshavamurthy
PP 161-164

TE The strongest bond in the universe? Accurate calculation of
   compliance matrices for the ions N_{2}H^{+}, HCO^{+}, and HOC^{+}
AU Joerg Grunenberg, Rainer Streubel, Gerd von Frantzius, and
   Wolfgang Marten
PP 165-169

TE Millimeter-wave spectroscopy and coupled cluster calculations
   for a new phosphorus-carbon chain: HC_{5}P
AU L.Bizzocchi, C.Degli Esposti, and P.Botschwina
PP 170-175

TE Photodissociation dynamics of ethyl ethynyl ether: A new ketenyl
   radical precursor
AU M.J.Krisch, J.L.Miller, L.J.Butler, H.Su, R.Bersohn, and J.Shu
PP 176-186

TE Structures, energetics, and spectra of electron-water clusters,
   e^{-}-(H_{2}O)_{2-6} and e^{-}-HOD(D_{2}O)_{1-5}
AU Han Myoung Lee, Sik Lee, and Kwang S.Kim
PP 187-194

TE Quantum mechanical investigation of the O+H_{2}-->OH+H reaction
AU N.Balakrishnan
PP 195-199

TE Reaction of formaldehyde cation with methane: Effects of
   collision energy and H_{2}CO^{+} and methane vibrations
AU Jianbo Liu, Brian Van Devener, and Scott L.Anderson
PP 200-214

TE Vacuum ultraviolet mass-analyzed threshold ionization
   spectroscopy of benzene: Vibrational analysis of C_{6}H_{6}^{+}
   and C_{6}D_{6}^{+} in the X~ ^{2}E_{1g} state
AU Chan Ho Kwon, Hong Lae Kim, and Myung Soo Kim
PP 215-223

TE Photodissociation of oriented HXeI molecules generated from
   HI-Xe_{n} clusters
AU N.Hendrik Nahler, Reinhard Baumfalk, Udo Buck, Zsolt Bihary,
   R.Benny Gerber, and Bretislav Friedrich
PP 224-231

TE Decomposition pathways of dinitramic acid and the dinitramide ion
AU Saman Alavi and Donald L.Thompson
PP 232-240

TE One- and two-photon excitation vibronic spectra of 2-methylallyl
   radical at 4.6-5.6 eV
AU Chun-Cing Chen, Hsing-Chen Wu, Chien-Ming Tseng, Yi-Han Yang,
   and Yit-Tsong Chen
PP 241-250

TE Oxygen atom Rydberg time-of-flight spectroscopy
AU Cheng Lin, Mark F.Witinski, and H.Floyd Davis
PP 251-255

TE Statistical evaporation of rotating clusters. I. Kinetic energy
   released
AU F.Calvo and P.Parneix
PP 256-264

TE Collisional orientation of the benzene molecular plane in
   supersonic seeded expansions, probed by infrared polarized laser
   absorption spectroscopy and by molecular beam scattering
AU F.Pirani, M.Bartolomei, V.Aquilanti, M.Scotoni, M.Vescovi,
   D.Ascenzi, D.Bassi, and D.Cappelletti
PP 265-276

TE Spectrum and vibrational predissociation of the HF dimer. I.
   Bound and quasibound states
AU G.W.M.Vissers, G.C.Groenenboom, and A.van der Avoird
PP 277-285

TE Spectrum and vibrational predissociation of the HF dimer. II.
   Photodissociation cross sections and product state distributions
AU G.W.M.Vissers, G.C.Groenenboom, and A.van der Avoird
PP 286-292

TE The diradical (CH_{3})_{2}CHN and its isomeric molecule
   (CH_{3})_{2}C==HN: Generation and characterization
AU Sun Zheng, Wang Dong, Ding Rui, Ge Maofa, Wang Dianxun,
   Chau Foo-Tim, and D.K.W.Mok
PP 293-299

TE Femtosecond photoelectron imaging of pyridazine: S_{1} lifetime
   and (3s(n^{-1}),3p(n^{-1})) Rydberg state energetics
AU Yoshiteru Matsumoto, Sang Kyu Kim, and Toshinori Suzuki
PP 300-303

TE O-H flipping vibrations of the Cage water hexamer: An ab initio
   study
AU Martin Losada and Samuel Leutwyler
PP 304-312

TE On the nature of blueshifting hydrogen bonds: Ab initio and
   density functional studies of several fluoroform complexes
AU Ljupco Pejov and Kersti Hermansson
PP 313-324

TE Quantum chemistry calculation of excited three center systems:
   Theoretical study of He^{2+}+H_{2} collisions
AU L.F.Errea, A.Macias, L.Mendez, B.Pons, and A.Riera
PP 325-337

TE Gas-phase absorption properties of a green fluorescent
   protein-mutant chromophore: The W7 clone
AU Severine Boye, Iben B.Nielsen, Steen B.Nielsen, Helle Krogh,
   Alain Lapierre, Henrik B.Pedersen, Steen U.Pedersen,
   Ulrik V.Pedersen, and Lars H.Andersen
PP 338-345

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

TE Theoretical study of the ambient-pressure dependence of
   sonochemical reactions
AU Kyuichi Yasui, Toru Tuziuti, Yasuo Iida, and Hideto Mitome
PP 346-356

TE Dynamical and structural correlation in supercooled liquids: A
   molecular dynamics investigation of m-toluidine
AU Riccardo Chelli, Gianni Cardini, Piero Procacci,
   Roberto Righini, and Salvatore Califano
PP 357-363

TE Study of dipolar fluid inclusions in charged random matrices
AU M.J.Fernaud, E.Lomba, C.Martin, D.Levesque, and J.-J.Weis
PP 364-372

TE Structure of a simple fluid in the vicinity of the critical
   point: Approximate integral equation theory of liquids
AU G.N.Sarkisov
PP 373-378

TE Boundary condition effects in the simulation study of
   equilibrium properties of magnetic dipolar fluids
AU Zuowei Wang, Christian Holm, and Hanns Walter Mueller
PP 379-387

TE Photoinduced intermolecular electron transfer from aromatic
   amines to coumarin dyes in sodium dodecyl sulphate micellar
   solutions
AU Manoj Kumbhakar, Sukhendu Nath, Haridas Pal, Avinash V.Sapre,
   and Tulsi Mukherjee
PP 388-399

TE Partition function for a simple liquid using cell theory
   parametrized by computer simulation
AU Richard H.Henchman
PP 400-406

TE Photochemistry of caged molecules: CD_{3}Cl@Ice
AU Y.Lilach and M.Asscher
PP 407-412

TE Molecular structure and order of hexaoctyloxy-rufigallol in the
   solid and columnar phases: Analysis of ^{2}H-^{13}C dipolar and
   ^{13}C chemical-shift interactions
AU Sergey V.Dvinskikh, Dick Sandstroem, Zeev Luz,
   Herbert Zimmermann, and Arnold Maliniak
PP 413-422

TE Structural dynamics of hydrogen bonded methanol oligomers:
   Vibrational transient hole burning studies of spectral diffusion
AU I.R.Piletic, K.J.Gaffney, and M.D.Fayer
PP 423-434

TE Relaxation strength of localized motions in D-sorbitol and
   mimicry of glass-softening thermodynamics
AU G.Power, G.P.Johari, and J.K.Vij
PP 435-442

TE Photophysical properties of coumarin-120: Unusual behavior in
   nonpolar solvents
AU Haridas Pal, Sanjukta Nad, and Manoj Kumbhakar
PP 443-452

TE Formal study of nucleation as described by fluctuation theory
AU Luis G.MacDowell
PP 453-463

TE The effects of anion and cation substitution on the ultrafast
   solvent dynamics of ionic liquids: A time-resolved optical
   Kerr-effect spectroscopic study
AU Gerard Giraud, Charles M.Gordon, Ian R.Dunkin, and Klaas Wynne
PP 464-477

TE Critical point corrections for lattice systems
AU G.L.Aranovich and M.D.Donohue
PP 478-483

TE Electric field induced second harmonic generation: Second and
   third-order hyperpolarizabilities of 4-amino-4'-nitrodiphenyl
   sulfoxide
AU Hamzeh M.Abdel-Halim
PP 484-487

Surfaces, Interfaces, and Materials

TE Density functional study of hydrogen adsorption at low
   temperatures
AU Chong Gu, Guang-Hua Gao, and Yang-Xin Yu
PP 488-495

TE Molecular simulation of diffusion and sorption of gases in an
   amorphous polymer
AU Seong Y.Lim, Theodore T.Tsotsis, and Muhammad Sahimi
PP 496-504

TE Relationship between the frequency of the main LO mode of silica
   glass and angle of incidence
AU T.B.Wang, Z.G.Liu, and C.Z.Tan
PP 505-508

TE Diffusion and vibration of CO molecules adsorbed on a Cu(100)
   surface: A periodic density functional theory study
AU Peter Fouquet, Roar A.Olsen, and Evert Jan Baerends
PP 509-514

TE Selective ion photodesorption from NO adsorbed on Si(111)7x7
   following core excitation
AU L.Hellner, G.Comtet, M.J.Ramage, K.Bobrov, M.Carbone, and
   G.Dujardin
PP 515-523

TE Quantification of lateral repulsion between coadsorbed CO and N
   on Rh(100) using temperature-programmed desorption, low-energy
   electron diffraction, and Monte Carlo simulations
AU A.P.van Bavel, M.J.P.Hopstaken, D.Curulla, J.W.Niemantsverdriet,
   J.J.Lukkien, and P.A.J.Hilbers
PP 524-532

TE Irreversible sequential adsorption of k-mers with diffusional
   relaxation on a one-dimensional lattice
AU Jae Woo Lee and Byoung Hee Hong
PP 533-537

TE Structures and electronic properties of aluminum nanowires
AU Toshiki Makita, Kentaro Doi, Koichi Nakamura, and
   Akitomo Tachibana
PP 538-546

TE A surface forces platform for dielectric measurements
AU Yoon-Kyoung Cho and Steve Granick
PP 547-554

Polymers, Biopolymers, and Complex Systems

TE Application of density functional theory to tethered polymer
   chains: Effect of intermolecular attractions
AU Yuan Ye, John D.McCoy, and John G.Curro
PP 555-564

TE Time-resolved small angle neutron scattering measurements of
   asphaltene nanoparticle aggregation kinetics in incompatible
   crude oil mixtures
AU Thomas G.Mason and Min Y.Lin
PP 565-571

TE Diffusion assisted end-to-end relaxation of a flexible Rouse
   polymer chain: Fluorescence quenching through a model energy
   transfer
AU Tusar Bandyopadhyay and Swapan K.Ghosh
PP 572-584

TE Depletion force and torque on an ellipsoid
AU Weihua Li and H.R.Ma
PP 585-589

TE Monte Carlo simulations of conformations of short chains near a
   cylindrical rod
AU Shing Bor Chen, Xiao-Yan Wang, and Y.C.Chiew
PP 590-595

TE "Water-free" computer model for fluid bilayer membranes
AU Oded Farago
PP 596-605

TE Three-particle contribution to effective viscosity of
   hard-sphere suspensions
AU B.Cichocki, M.L.Ekiel-Jezewska, and E.Wajnryb
PP 606-619

TE Verification of generalized Kramers-Kronig relations and sum
   rules on experimental data of third harmonic generation
   susceptibility on polymer
AU Valerio Lucarini and Kai-Erik Peiponen
PP 620-627

TE Interplay between hydrodynamic and direct interactions using
   liposomes
AU C.Haro-Perez, M.Quesada-Perez, J.Callejas-Fernandez, E.Casals,
   J.Estelrich, and R.Hidalgo-Alvarez
PP 628-634

LETTERS TO THE EDITOR

Notes

TE On the entropy equations for a liquid's relaxation time at high
   pressures
AU G.P.Johari
PP 635-637

Errata

TE Erratum: "Nuclear motion and Breit-Pauli corrections to the
   diamagnetism of atomic helium" [J. Chem. Phys., v.117, 3243
   (2002)]
AU L.W.Bruch and F.Weinhold
PP 638

TE Erratum: "Density functional theory for the elastic moduli of a
   model polymeric solid" [J. Chem. Phys., v.118, 6594 (2003)]
AU Nazar Sushko, Paul van der Schoot, and M.A.J.Michels
PP 639