The Journal of Chemical Physics, 2002, V 116, N 24, June 22.

ARTICLES

Theoretical Methods and Algorithms

TE New correlation energy functionals with explicit dependence on
the number of electrons
AU Angel J.Perez-Jimenez, Jose M.Perez-Jorda, Luis Pastor-Abia, and
Juan C.Sancho-Garcia
PP 10571-10576

TE Semiclassical IVR treatment of reactive collisions
AU Y.Elran and K.G.Kay
PP 10577-10588

TE Prediction of trapping rates in mixtures of partially absorbing
spheres
AU Anuraag R.Kansal and Salvatore Torquato
PP 10589-10597

TE Solution of phase space diffusion equations using interacting
trajectory ensembles
AU Arnaldo Donoso and Craig C.Martens
PP 10598-10605

TE Novel generalized Born methods
AU Michael S.Lee, Freddie R.Salsbury, Jr., and Charles L.Brooks III
PP 10606-10614

TE Time-resolved x-ray diffraction: Statistical theory and its
application to the photo-physics of molecular iodine
AU S.Bratos, F.Mirloup, R.Vuilleumier, and M.Wulff
PP 10615-10625

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

TE Theoretical study of predissociation dynamics of HCN/DCN in
their first absorption bands
AU Dingguo Xu, Daiqian Xie, and Hua Guo
PP 10626-10635

TE Selective dissociation of the stronger bond in HCN using an
optical centrifuge
AU R.Hasbani, B.Ostojic, P.R.Bunker, and M.Yu.Ivanov
PP 10636-10640

TE Reaction cross sections for the H+D_{2}(nu_{0}=1)-->HD+D and
D+H_{2}(nu_{0}=1)-->DH+H systems. A multiconfiguration
time-dependent Hartree (MCTDH) wave packet propagation study
AU S.Sukiasyan and H.-D.Meyer
PP 10641-10647

TE Photoabsorption spectra of icosahedral fullerenes: A
semiempirical approach
AU S.Iglesias-Groth, A.Ruiz, J.Breton, and J.M.Gomez Llorente
PP 10648-10655

TE Vector properties of S(^{3}P) and S(^{1}D) in the photodissociation of SH: 
Quantum interference and overlapping resonance
AU Sungyul Lee, Hosung Sun, Bongsoo Kim, and Karl F.Freed
PP 10656-10663

TE New analytical potential energy surface for the CH_{4}+H
hydrogen abstraction reaction: Thermal rate constants and
kinetic isotope effects
AU J.Espinosa-Garcia
PP 10664-10673

TE Computational studies on the infrared vibrational spectra,
thermodynamic properties, detonation properties, and pyrolysis
mechanism of octanitrocubane
AU Ji Zhang and Heming Xiao
PP 10674-10683

TE Nature of the interaction of paramagnetic atoms
(A=^{4}N,^{4}P,^{3}O,^{3}S) with pi systems and C_{60}: A
theoretical investigation of A---C_{6}H_{6} and endohedral
fullerenes A@C_{60}
AU Jung Mee Park, P.Tarakeshwar, Kwang S.Kim, and Tim Clark
PP 10684-10691

TE The O(^{1}D)+H_{2} reaction at 56 meV collision energy: A
comparison between quantum mechanical, quasiclassical
trajectory, and crossed beam results
AU F.J.Aoiz, L.Ban~ares, J.F.Castillo, V.J.Herrero,
B.Martinez-Haya, P.Honvault, J.M.Launay, X.Liu, J.J.Lin,
S.A.Harich, C.C.Wang, and X.Yang
PP 10692-10703

TE Hyperfine structure of the 1^{3}Delta_{g}, 2 ^{3}Pi_{g}, and
3^{3}Sigma_{g}^{+} states of ^{6}Li^{7}Li
AU Li Li, Angelos Lazoudis, Peng Yi, Yaoming Liu, John Huennekens,
Robert W.Field, and A.Marjatta Lyyra
PP 10704-10712

TE Fourier transform millimeter-wave spectroscopy of the deuterated
vinyl radical, C_{2}D_{3}
AU Eunsook Kim and Satoshi Yamamoto
PP 10713-10718

TE Ab initio theory and rotational spectra of linear carbon chains
SiC_{n}S
AU Peter Botschwina, M.Eugenia Sanz, Michael C.McCarthy, and
Patrick Thaddeus
PP 10719-10729

TE Electric dipole moments and polarizabilities of single excess
electron sodium fluoride clusters: Experiment and theory
AU D.Rayane, I.Compagnon, R.Antoine, M.Broyer, Ph.Dugourd,
P.Labastie, J.M.L'Hermite, A.Le Padellec, G.Durand, F.Calvo,
F.Spiegelman, and A.R.Allouche
PP 10730-10738

TE Nuclear spin selection rule in the photochemical reaction of
CH_{3} in solid parahydrogen
AU Mizuho Fushitani and Takamasa Momose
PP 10739-10743

TE The relative reactivity of the stretch-bend combination
vibrations of CH_{4} in the Cl (^{2}P_{3/2})+CH_{4} reaction
AU Sangwoon Yoon, Sarah Henton, Aleksandar N.Zivkovic, and F.Fleming Crim
PP 10744-10752

TE Pump-probe dissociative ionization of NaI and CsI aggregated
with CH_{3}CN
AU Darian T.Stibbe, Eric Charron, Valerie Brenner, Philippe Millie,
and Annick Suzor-Weiner
PP 10753-10759

TE Vector correlations and alignment parameters in the
photodissociation of HF and DF
AU G.G.Balint-Kurti, A.J.Orr-Ewing, J.A.Beswick, Alex Brown,
and O.S.Vasyutinskii
PP 10760-10771

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

TE Laboratory measurement of water nucleation using a laminar flow
tube reactor
AU Vladimir B.Mikheev, Patricia M.Irving, Nels S.Laulainen,
Stephan E.Barlow, and Viktor V.Pervukhin
PP 10772-10786

TE Elastic properties of the rotator phases of pentacosane
C_{25}H_{52}
AU Prabir K.Mukherjee
PP 10787-10793

TE Critical behavior of the restricted primitive model revisited
AU J.-M.Caillol, D.Levesque, and J.-J.Weis
PP 10794-10800

TE Nuclear dynamics in electronic ground and excited states probed
by spectrally resolved four wave mixing
AU June-Sik Park and Taiha Joo
PP 10801-10808

TE Cluster structure and dynamics of liquid aluminum under cooling
conditions
AU Li Hui, Wang Guanghou, Zhao Jijun, and Bian Xiufang
PP 10809-10815

TE Solubility isotope effects in aqueous solutions of methane
AU Z.Bacsik, J.N.Canongia Lopes, M.F.Costa Gomes, G.Jancso, J.Mink,
and A.A.H.Padua
PP 10816-10824

TE Instantaneous normal mode analysis of Morse liquids
AU Pooja Shah and Charusita Chakravarty
PP 10825-10832

TE Quantum effects on the structure of water at constant
temperature and constant atomic density
AU Y.S.Badyal, D.L.Price, M.-L.Saboungi, D.R.Haeffner, and S.D.Shastri
PP 10833-10837

Surfaces, Interfaces, and Materials

TE Localization of ferrocene in NaY zeolite by powder x-ray and
neutron diffraction
AU E.Kemner, A.R.Overweg, L.van Eijck, A.N.Fitch, E.Suard,
I.M.de Schepper, and G.J.Kearley
PP 10838-10845

TE Adsorption and dissociation of O_{2} on Ir(111)
AU Ye Xu and Manos Mavrikakis
PP 10846-10853

TE High levels of alkali-metal storage in thin films of
hexa-peri-hexabenzocoronene
AU M.Keil, P.Samori, D.A.dos Santos, J.Birgerson, R.Friedlein,
A.Dkhissi, M.Watson, K.Muellen, J.L.Bredas, J.P.Rabe, and
W.R.Salaneck
PP 10854-10860

TE Characterization of a model Ziegler-Natta catalyst for ethylene
polymerization
AU J.Schmidt, T.Risse, H.Hamann, and H.-J.Freund
PP 10861-10868

TE Pore-size dependence of the self-diffusion of hexane in silica gels
AU J.Baumert, B.Asmussen, C.Gutt, and R.Kahn
PP 10869-10876

TE Equilibrium size of circular domains in Langmuir monolayers
AU S.Wurlitzer, Th.M.Fischer, and H.Schmiedel
PP 10877-10881

TE Solvation forces and liquid-solid phase equilibria for water
confined between hydrophobic surfaces
AU Kenichiro Koga
PP 10882-10889

TE On entropic barriers for diffusion in zeolites: A molecular
dynamics study
AU Andreas Schuering, Scott M.Auerbach, Siegfried Fritzsche, and
Reinhold Haberlandt
PP 10890-10894

TE Design of near-field optical probes with optimal field
enhancement by finite difference time domain electromagnetic simulation
AU John T.Krug II, Erik J.Sanchez, and X.Sunney Xie
PP 10895-10901

TE Cubic nonlinear optical response of a molecule in an
inhomogeneous solvation environment: A response theory formalism
AU Solvejg Jorgensen, Mark A.Ratner, and Kurt V.Mikkelsen
PP 10902-10908

TE Calculating electron transport in a tight binding model of a
field-driven molecular wire: Floquet theory approach
AU Alexander Tikhonov, Rob D.Coalson, and Yuri Dahnovsky
PP 10909-10920

TE Ab initio study of vibrational anharmonic coupling effects in
oligo(para-phenylenes)
AU G.Heimel, D.Somitsch, P.Knoll, and E.Zojer
PP 10921-10931

Polymers, Biopolymers, and Complex Systems

TE Temperature and pressure dependence of the alpha-relaxation in
polymethylphenylsiloxane
AU M.Paluch, C.M.Roland, and S.Pawlus
PP 10932-10937

TE An improved chain extension algorithm and its application for
various branched polymers
AU Kazuhito Shida, Kaoru Ohno, and Yoshiyuki Kawazoe
PP 10938-10946

TE The liquid-solid transition in a micellar solution of a diblock
copolymer in water
AU V.Castelletto, C.Caillet, J.Fundin, I.W.Hamley, Z.Yang, and A.Kelarakis
PP 10947-10958

TE Lattice polymers with structured monomers: A Monte Carlo study
of thermodynamic properties of melts and solutions
AU Dorel Buta and Karl F.Freed
PP 10959-10966

TE Toward establishing criteria for polymer imprinting using
mean-field theory
AU Simcha Srebnik and Ovadia Lev
PP 10967-10972

TE Effect of ionic mobility on the enhanced dielectric and
electro-optic susceptibility of suspensions: Theory and experiments
AU F.J.Arroyo, A.V.Delgado, F.Carrique, M.L.Jimenez, T.Bellini, and
F.Mantegazza
PP 10973-10980

TE Comparison of colloidal effective charges from different experiments
AU Patrick Wette, Hans Joachim Schoepe, and Thomas Palberg
PP 10981-10988

TE A theory of induced interaction between rotating particles in
electrorheological fluids
AU Guo-qing Gu, K.W.Yu, and P.M.Hui
PP 10989-10996

TE Biochemical clocks and molecular noise: Theoretical study of
robustness factors
AU D.Gonze, J.Halloy, and P.Gaspard
PP 10997-11010

TE Counterion-induced entropic interactions in solutions of
strongly stretched, osmotic polyelectrolyte stars
AU A.Jusufi, C.N.Likos, and H.Loewen
PP 11011-11027

TE Detailed atomistic Monte Carlo simulation of grafted polymer
melts. I. Thermodynamic and conformational properties
AU Kostas Ch.Daoulas, Andreas F.Terzis, and Vlasis G.Mavrantzas
PP 11028-11038

LETTERS TO THE EDITOR

Comments

TE Comment on "Hydrogen bonding and stacking interactions of
nucleic acid base pairs: A density-functional-theory treatment"
[J. Chem. Phys., v.114, 5149 (2001)]
AU S.M.Cybulski, T.M.Bledson, and R.R.Toczylowski
PP 11039-11040