The Journal of Chemical Physics, 2001, V 114, N 1, 1 January.

TE Temperature dependence of inclusion-dissociation behavior
between molecular nanotubes and linear polymers
AU Makoto Saito, Takeshi Shimomura, Yasushi Okumura, Kohzo Ito,
and Reinosuke Hayakawa
PP 1-3

TE A complete look at a multiple pathway reaction: The reaction of
O(^{1}D) with ethane
AU Jinian Shu, Jim J.Lin, Yuan T.Lee, and Xueming Yang
PP 4-7

TE Photodissociation of glyoxal: Resolution of a paradox
AU Xiaosong Li and H.Bernhard Schlegel
PP 8-10

TE Translational-orientational coupling during passage of methane
through the bottleneck in zeolite A
AU R.Chitra, A.V.Anil Kumar, and S.Yashonath
PP 11-14

ARTICLES


TE A basis set study for the calculation of electronic excitations
using Monte Carlo configuration interaction
AU J.A.Larsson, L.Tong, T.Cheng, M.Nolan, and J.C.Greer
PP 15-22

TE Topological analysis of the electron localization function
applied to the study of the [1,3] sigmatropic shift of fluorine
in 3-fluorpropene
AU Eduardo Chamorro, Juan C.Santos, Badhin Gomez, Renato Contreras,
and Patricio Fuentealba
PP 23-34

TE Higher order decouplings of the dilated electron propagator with
applications to ^{2}P Be^{-}, ^{2}P Mg^{-} shape and ^{2}S
Be^{+} (1s^{-1}) Auger resonances
AU Arun Venkatnathan, S.Mahalakshmi, and Manoj K.Mishra
PP 35-47

TE Parallel Douglas-Kroll energy and gradients in NWChem:
Estimating scalar relativistic effects using Douglas-Kroll
contracted basis sets
AU W.A de Jong, R.J.Harrison, and D.A.Dixon
PP 48-53

TE Multiarrangement photodissociation calculations utilizing
negative imaginary potentials
AU Dmitri G.Abrashkevich, Paul Brumer, and Moshe Shapiro
PP 54-60

TE Study of relativistic effects on nuclear shieldings using
density-functional theory and spin-orbit pseudopotentials
AU Juha Vaara, Olga L.Malkina, Hermann Stoll, Vladimir G.Malkin,
and Martin Kaupp
PP 61-71

TE A generalized electron-pair density function for atoms
AU Toshikatsu Koga
PP 72-75

TE Mean first passage times across a potential barrier in the
lumped state approximation
AU Eric J.Mapes and Mark F.Schumaker
PP 76-83

TE Relativistic calculations of the rotational g factor of the
hydrogen halides and noble gas hydride cations
AU Thomas Enevoldsen, Torben Rasmussen, and Stephan P.A.Sauer
PP 84-88

TE Reduced dynamics with initial correlations: Multiconfigurational
approach
AU I.Burghardt
PP 89-101

TE Electron-electron coalescence and counterbalance functions for atoms
AU Toshikatsu Koga
PP 102-107

TE Gaussian-3X (G3X) theory: Use of improved geometries, zero-point
energies, and Hartree-Fock basis sets
AU Larry A.Curtiss, Paul C.Redfern, Krishnan Raghavachari,
and John A.Pople
PP 108-117

TE The ab initio model potential method: Lanthanide and actinide
elements
AU Luis Seijo, Zoila Barandiaran, and Eduardo Harguindey
PP 118-129

TE Electron-propagator calculations on the photoelectron spectrum
of ethylene
AU O.Dolgounitcheva, V.G.Zakrzewski, and J.V.Ortiz
PP 130-135

TE Electric properties of urea and thiourea
AU Tadeusz Pluta and Andrzej J.Sadlej
PP 136-146

TE Coulomb and centrifugal barrier bound dianion resonances of
NO_{2}
AU L.H.Andersen, R.Bilodeau, M.J.Jensen, S.B.Nielsen, C.P.Safvan,
and K.Seiersen
PP 147-151

TE Structure and energetics of Li_{n}(OH)_{n-1} (n=2-5) clusters
deduced from photoionization efficiency curves
AU Hiromasa Tanaka, Keiichi Yokoyama, and Hiroshi Kudo
PP 152-159

TE I. Three-center versus four-center HCl-elimination in photolysis
of vinyl chloride at 193 nm: Bimodal rotational distribution of
HCl (v<7) detected with time-resolved Fourier-transform
spectroscopy
AU Shiaw-Ruey Lin, Shih-Che Lin, Yu-Chang Lee, Yung-Ching Chou,
I-Chia Chen, and Yuan-Pern Lee
PP 160-168

TE Ultraviolet photochemistry of hydrogen-bonded HBr-acetone
complexes in argon matrices
AU Patrick R.McCurdy, Erich R.Vorpagel, and Wayne P.Hess
PP 169-178

TE Collision induced fragmentation of small ionic alkali clusters.
III. Heteronuclear clusters
AU M.Barat, J.C.Brenot, H.Dunet, J.A.Fayeton, and Y.J.Picard
PP 179-186

TE Activation of the CH stretching vibrations in CH_{4}-OH entrance
channel complexes: Spectroscopy and dynamics
AU Maria Tsiouris, Martyn D.Wheeler, and Marsha I.Lester
PP 187-197

TE Vibrational corrections to electric properties of relativistic
molecules: The coinage metal hydrides
AU Aggelos Avramopoulos, Victoria E.Ingamells,
Manthos G.Papadopoulos, and Andrzej J.Sadlej
PP 198-210

TE Low-lying excited states of HO_{2}-HONO, HO_{2}-HONO_{2}, and
HO_{2}-HO_{2}NO_{2} complexes
AU Yumin Li and Joseph S.Francisco
PP 211-214

TE Theoretical prediction of the rate constant for
I+O_{2}(a ^{1}Delta_{g}) electronic energy transfer:
A surface-hopping trajectory study
AU Alexey L.Kaledin, Michael C.Heaven, and Keiji Morokuma
PP 215-224

TE Chemically accurate conformational energies for
aziridine-2-carbonitrile
AU Gregory S.Tschumper
PP 225-230

TE Chemical dynamics of cyclopropynylidyne (c-C_{3}H; X^{2}B_{2})
formation from the reaction of C(^{1}D) with acetylene,
C_{2}H_{2}(X ^{1}Sigma_{g}^{+})
AU R.I.Kaiser, A.M.Mebel, and Y.T.Lee
PP 231-239

TE The infrared spectrum of the O...H...O fragment of
H_{5}O_{2}^{+}: Ab initio classical molecular dynamics and
quantum 4D model calculations
AU Mikhail V.Vener, Oliver Kuehn, and Joachim Sauer
PP 240-249

TE Spectroscopic signatures of bond-breaking internal rotation. I.
Saddle point induced polyad breakdown
AU Matthew P.Jacobson and Mark S.Child
PP 250-261

TE Spectroscopic signatures of bond-breaking internal rotation. II.
Rotation-vibration level structure and quantum monodromy in HCP
AU Matthew P.Jacobson and Mark S.Child
PP 262-275

TE Theory of sub-Doppler Autler-Townes splitting in molecules:
Alignment and orientation of the angular momentum in nonpolar
molecules
AU Frank C.Spano
PP 276-288

TE Ab initio study of silver bromide Ag_{n}Br_{p}^{(+)} clusters
(n<6,p=n,n-1)
AU F.Rabilloud, F.Spiegelman, J.M.L'Hermite, and P.Labastie
PP 289-305

TE Photoionization of [(eta-C_{6}H_{6})_{2}Cr] with the explicit
continuum B-spline density-functional method
AU M.Stener, G.Fronzoni, S.Furlan, and P.Decleva
PP 306-319

TE Reaction dynamics of S(^{1}D)+H_{2}/D_{2} on a new ab initio
potential surface
AU Alexander S.Zyubin, Alexander M.Mebel, Sheng Der Chao,
and Rex T.Skodje
PP 320-330

TE Laser induced dispersed fluorescence spectroscopy of 107
vibronic levels of NO_{2} ranging from 12 000 to 17 600 cm^{-1}
AU Antoine Delon, Remy Jost, and Marcel Jacon
PP 331-344

TE On the role of back reaction in the stochastic model of electron
transfer
AU A.V.Barzykin and P.A.Frantsuzov
PP 345-354

TE Integral equation study of liquid hydrogen fluoride
AU C.Martin, M.Lombardero, J.A.Anta, and E.Lomba
PP 355-362

TE Diffusion constant of the TIP5P model of liquid water
AU Michael W.Mahoney and William L.Jorgensen
PP 363-366

TE A Monte Carlo study of symmetry breaking of I_{3}^{-} in aqueous
solution using a multistate diabatic Hamiltonian
AU C.J.Margulis, D.F.Coker, and R.M.Lynden-Bell
PP 367-376

TE Ultrafast optical dynamics of excitons in J-aggregates
AU Jin-Ho Lee, Chang-Ki Min, and Taiha Joo
PP 377-381

TE Why the Ising and continuous-space models of ionic systems
exhibit essentially different critical behavior
AU A.Ciach and G.Stell
PP 382-386

TE Single particle dynamics in fluid and solid hydrogen sulphide:
An inelastic neutron scattering study
AU C.Andreani, E.Degiorgi, R.Senesi, F.Cilloco, D.Colognesi,
J.Mayers, M.Nardone, and E.Pace
PP 387-398

TE Coexistence and criticality of fluids with long-range potentials
AU Philip J.Camp and G.N.Patey
PP 399-408

TE Time-reversal of the evolution of a dipole-coupled, many-spin
system under continuous resonant irradiation
AU Carl A.Michal and Robert Tycko
PP 409-415

TE Using mean field theory to determine the structure of uniform
fluids
AU Katharina Vollmayr-Lee, Kirill Katsov, and John D.Weeks
PP 416-425

TE Properties of 2,2,2-trifluoroethanol and water mixtures
AU Rajappa Chitra and Paul E.Smith
PP 426-435

TE First-principles electronic structure studies for the cluster
modeled Si/Si(111) chemisorption system
AU Sanwu Wang, M.W.Radny, and P.V.Smith
PP 436-444

TE Stoichiometry changes by selective vacancy formation on (110)
surfaces of III-V semiconductors: Influence of electronic effects
AU U.Semmler, M.Simon, Ph.Ebert, and K.Urban
PP 445-451

TE Time dependent self-diffusion coefficient of molecules in porous
media
AU Rustem Valiullin and Vladimir Skirda
PP 452-458

TE Structure of alkali tellurite glasses from neutron diffraction
and molecular orbital calculations
AU Haruki Niida, Takashi Uchino, Jisun Jin, Sae-Hoon Kim,
Toshiharu Fukunaga, and Toshinobu Yoko
PP 459-467

TE Predicting wetting behavior from surface adsorption data using
Cahn theory
AU Harvey Dobbs
PP 468-473

TE Eley-Rideal reactions between H atoms on metal and graphite
surfaces: The variation of reactivity with substrate
AU Bret Jackson and Didier Lemoine
PP 474-482

TE CO adsorbed on Cu(001): A comparison between local density
approximation and Perdew, Burke, and Ernezerhof generalized
gradient approximation
AU Fabio Favot, Andrea Dal Corso, and Alfonso Baldereschi
PP 483-488

TE Innershell absorption spectroscopy on CdS: Free clusters and
nanocrystals
AU C.Nowak, H.Doellefeld, A.Eychmueller, J.Friedrich, A.Kolmakov,
J.O.Loefken, M.Riedler, A.Wark, H.Weller, M.Wolff, and T.Moeller
PP 489-494

TE Rovibrationally inelastic scattering of (v=1, j=1) H_{2} from
Cu(100): Experiment and theory
AU E.Watts, G.O.Sitz, D.A.McCormack, G.J.Kroes, R.A.Olsen,
J.A.Groeneveld, J.N.P.Van Stralen, E.J.Baerends, and R.C.Mowrey
PP 495-503

TE Effects of external electric field on the interfacial properties
of weakly dipolar fluid
AU V.B.Warshavsky, T.V.Bykov, and X.C.Zeng
PP 504-512

TE A density functional theory study of hydroxyl and the
intermediate in the water formation reaction on Pt
AU A.Michaelides and P.Hu
PP 513-519

TE Aggregation kinetics in two dimensions: Real experiments and
computer simulations
AU Attila Vincze, Attila Agod, Janos Kertesz, Miklos Zrinyi,
and Zoltan Horvoelgyi
PP 520-529

TE Vibrational modes of c(4x2) CO-Pt(111) from first-principles
calculations
AU M.Hassel
PP 530-534

TE Dynamics of Ar+CH_{4}/Ni collision-induced desorption
AU Lipeng Sun, Pascal de Sainte Claire, Oussama Meroueh,
and William L.Hase
PP 535-544

TE Improved atomistic simulation of diffusion and sorption in metal
oxides
AU E.D.Skouras, V.N.Burganos, and A.C.Payatakes
PP 545-552

TE Flow enhanced diffusion-limited polymerization of rodlike
molecules
AU Sumeet Jain, Ameya Agge, and D.V.Khakhar
PP 553-560

TE Competition between protein folding and aggregation: A
three-dimensional lattice-model simulation
AU D.Bratko and H.W.Blanch
PP 561-569

TE Sequence rotation in N-dimensional space and the folding of
hydrophobic protein models: Surpassing the diagonal unfolded
state approximation
AU Antonio F.Pereira de Araujo
PP 570-578

TE Model simulations of DNA denaturation dynamics
AU Karen Drukker, Guosheng Wu, and George C.Schatz
PP 579-590

TE Charged colloidal heteroaggregation kinetics
AU A.M.Puertas, A.Fernandez-Barbero, and F.J.De Las Nieves
PP 591-595

TE Molecular order in nematic liquid crystals from shape-dependent
repulsive and attractive interactions
AU Alberta Ferrarini and Giorgio J.Moro
PP 596-608

LETTERS TO THE EDITOR

TE Comment on "Critical points and reaction paths characterization
on a potential energy hypersurface" [J. Chem. Phys., v.112, 4923
(2000)]
AU Wolfgang Quapp
PP 609-610

TE Comment on "Does the structural superionic phase transition at
231 dC in CsH_{2}PO_{4} really not exist?" [J. Chem. Phys.,
v.110, 4847 (1999)]
AU Wieslawa Bronowska
PP 611-612