The Journal of Chemical Physics, 2002, V 117, N 18, 8 November.

COMMUNICATIONS


TE Mechanism of H_{2} metabolism on Fe-only hydrogenases
AU Zhi-Pan Liu and P.Hu
PP 8177-8180

TE Photoelectron spectroscopy of ClH_{2}^{-} and ClD_{2}^{-}: A
probe of the Cl+H_{2} van der Waals well and spin-orbit excited states
AU Michael J.Ferguson, Giovanni Meloni, Harry Gomez, and Daniel M.Neumark
PP 8181-8184

TE Dissociative adsorption of NO upon Al(111): Orientation dependent charge 
transfer and chemisorption reaction dynamics 
AU Andrew J.Komrowski, Hokan Ternow, Behrooz Razaznejad, Bart Berenbak,
Jonathon Z.Sexton, Igor Zoric, Bengt Kasemo, Bengt I.Lundqvist, Steven Stolte, 
Aart W.Kleyn, and Andrew C.Kummel
PP 8185-8189

ARTICLES

Theoretical Methods and Algorithms

TE Two-layer Lanczos iteration approach to molecular spectroscopic
calculation
AU Hua-Gen Yu
PP 8190-8196

TE Atomic polarizability, volume and ionization energy
AU Peter Politzer, Ping Jin, and Jane S.Murray
PP 8197-8202

TE Multiple "time step" Monte Carlo
AU Balazs Hetenyi, Katarzyna Bernacki, and B.J.Berne
PP 8203-8207

TE Electrostatic interactions in computer simulations of a
three-dimensional system periodic in two directions: Ewald-type summation
AU A.Brodka and A.Grzybowski
PP 8208-8211

TE Computer generation of dense polydisperse sphere packings
AU Anuraag R.Kansal, Salvatore Torquato, and Frank H.Stillinger
PP 8212-8218

TE Numerical determination of pseudorotation constants
AU Gernot Katzer and Alexander F.Sax
PP 8219-8228

TE Coarse bifurcation analysis of kinetic Monte Carlo simulations:
A lattice-gas model with lateral interactions
AU Alexei G.Makeev, Dimitrios Maroudas,
Athanassios Z.Panagiotopoulos, and Ioannis G.Kevrekidis
PP 8229-8240

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

TE What is the ground electronic state of KO?
AU Edmond P.F.Lee, Pavel Soldan, and Timothy G.Wright
PP 8241-8247

TE The observation and characterization by rotational spectroscopy
of the weakly bound trimer Ar_{2}HBr
AU Z.Kisiel, B.A.Pietrewicz, and L.Pszczolkowski
PP 8248-8255

TE Selective dissociation of HCl in Kr from vibrational overtones
AU V.Berghof and N.Schwentner
PP 8256-8263

TE Fragmentation processes following core excitation in acetylene
and ethylene by partial ion yield spectroscopy
AU M.N.Piancastelli, W.C.Stolte, G.Oehrwall, S.-W.Yu, D.Bull,
K.Lantz, A.S.Schlachter, and D.W.Lindle
PP 8264-8269

TE Excited and ionic states of formamide: An excited-state
photoelectron spectroscopy and ab initio study
AU D.H.A.ter Steege, C.Lagrost, W.J.Buma, D.A.Leigh, and F.Zerbetto
PP 8270-8280

TE Cavity ring down spectroscopy measurements of absolute CN
concentrations during flame deposition of diamond
AU R.L.Stolk and J.J.ter Meulen
PP 8281-8291

TE The effects of vibrational mode and collision energy on the
reaction of formaldehyde cation with carbonyl sulfide
AU Jianbo Liu, Brian Van Devener, and Scott L.Anderson
PP 8292-8307

TE Infrared spectra of N_{2}O-hydrogen complexes
AU Jian Tang and A.R.W.McKellar
PP 8308-8313

TE Vibrational eigenstates of NO_{2} by a Chebyshev-MINRES spectral
filtering procedure
AU Andreas Baeck
PP 8314-8320

TE Relaxation dynamics of the electronically excited vanadium
Met-Car cluster
AU B.D.Leskiw, K.L.Knappenberger, and A.W.Castleman, Jr.
PP 8321-8326

TE Photodissociation of 1,1- and 1,2-C_{2}F_{2}Cl_{2} at 193 nm by
product translational spectroscopy
AU Ya-Rong Lee, Cheng-Chu Chen, Shen-Maw Lin, and Hung-Sheng Ko
PP 8327-8333

TE Ultraviolet and visible dispersed spectroscopy for the
photofragments produced from H_{2}O in the extreme ultraviolet
AU Koichiro Mitsuke
PP 8334-8340

TE A fully state- and angle-resolved study of the H+HD-->D+H_{2}
reaction: Comparison of a molecular beam experiment to ab initio
quantum reaction dynamics
AU Sheng Der Chao, Steven A.Harich, Dong Xu Dai, Chia C.Wang,
Xueming Yang, and Rex T.Skodje
PP 8341-8361

TE Electronic spectra of the C_{2n+1}H (n=2-4) radicals in the gas phase
AU H.Ding, T.Pino, F.Guethe, and J.P.Maier
PP 8362-8367

TE Vector correlations in dissociative photoionization of O_{2} in
the 20-28 eV range. II. Polar and azimuthal dependence of the
molecular frame photoelectron angular distribution
AU A.Lafosse, J.C.Brenot, P.M.Guyon, J.C.Houver, A.V.Golovin,
M.Lebech, D.Dowek, P.Lin, and R.R.Lucchese
PP 8368-8384

TE Theoretical study of the Ti+(NO,O_{2})-->TiO+(N,O) reactions
AU Kyoung Hoon Kim, Yoon Sup Lee, Jung-Ho Moon, Yoonho Kim, and
Gwang-Hi Jeung
PP 8385-8390

TE Structure of Xe_{N}^{+} clusters (N=3-30): Simulation and experiment
AU Jose A.Gascon, Randall W.Hall, Christoph Ludewigt, and
Hellmut Haberland
PP 8391-8403

TE Slowing down of light by laser induced barrier hopping
AU Ioannis Thanopulos and Moshe Shapiro
PP 8404-8411

TE Inelastic and reactive collisions of Cs(9 ^{2}P_{3/2}) with
hydrocarbons
AU Hongmei Su and Richard Bersohn
PP 8412-8417

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

TE Ternary nucleation of inorganic acids, ammonia, and water
AU I.Napari, M.Kulmala, and H.Vehkamaeki
PP 8418-8425

TE Observation and characterization of intermolecular homonuclear
single-quantum coherences in liquid nuclear magnetic resonance
AU Zhong Chen, Zhiwei Chen, and Jianhui Zhong
PP 8426-8435

TE Spontaneous decrease in the heat capacity of a glass
AU E.Tombari, S.Presto, G.Salvetti, and G.P.Johari
PP 8436-8441

TE Polarizabilities in the condensed phase and the local fields
problem: A direct reaction field formulation
AU Piet Th.van Duijnen, Alex H.de Vries, Marcel Swart, and
Ferdinand Grozema
PP 8442-8453

TE Methodology of an optical pump-terahertz probe experiment: An
analytical frequency-domain approach
AU H.Nemec, F.Kadlec, and P.Kuzel
PP 8454-8466

TE The solvation of ions in acetonitrile and acetone. II. Monte
Carlo simulations using polarizable solvent models
AU R.Fischer, J.Richardi, P.H.Fries, and H.Krienke
PP 8467-8478

TE Experimental and theoretical infrared spectra of Co_{2}CO
AU Benoit Tremblay, Laurent Manceron, Gennady L.Gutsev,
Lester Andrews, and Harry Partridge III
PP 8479-8485

Surfaces, Interfaces, and Materials

TE Adsorption of hydrogen and deuterium atoms on the (0001)
graphite surface
AU Thomas Zecho, Andreas Guettler, Xianwei Sha, Bret Jackson, and
Juergen Kueppers
PP 8486-8492

TE Bonding and ordering of decacyclene molecules on Cu(110) studied
by scanning tunneling microscopy
AU M.Schunack, E.Lagsgaard, I.Stensgaard, and F.Besenbacher
PP 8493-8498

TE Monte Carlo simulations of electrical double-layer formation in
nanopores
AU Kun-Lin Yang, Sotira Yiacoumi, and Costas Tsouris
PP 8499-8507

TE Front velocity in models with quadratic autocatalysis
AU Vladimir K.Vanag and Irving R.Epstein
PP 8508-8514

TE Near infrared to visible photon upconversion in Re^{4+} doped
Cs_{2}ZrBr_{6}
AU Annina Aebischer, G.Mackay Salley, and Hans U.Guedel
PP 8515-8522

TE Relationship between electronic and geometric structures of the
O/Cu(001) system
AU Sergey Stolbov and Talat S.Rahman
PP 8523-8530

TE Fluid flow in nanopores: Accurate boundary conditions for carbon
nanotubes
AU Vladimir P.Sokhan, David Nicholson, and Nicholas Quirke
PP 8531-8539

Polymers, Biopolymers, and Complex Systems

TE Crystal nucleation rates for particles experiencing anisotropic
interactions
AU Narendra M.Dixit and Charles F.Zukoski
PP 8540-8550

TE Molecular dynamics simulations of a ferroelectric nematic liquid
under shear flow
AU J.Liam McWhirter and G.N.Patey
PP 8551-8564

TE A Monte Carlo simulation for the micellization of ABA- and
BAB-type triblock copolymers in a selective solvent. II. Effects
of the block composition
AU Seung Hyun Kim and Won Ho Jo
PP 8565-8572

TE Macroscopic modeling and simulations of supercoiled DNA with
bound proteins
AU Jing Huang and Tamar Schlick
PP 8573-8586

TE Topological complexity, contact order, and protein folding rates
AU P.F.N.Faisca and R.C.Ball
PP 8587-8591