The Journal of Chemical Physics, 2002, V 117, N 5, 1 August.
COMMUNICATIONS
TE Atomic layer deposition of hafnium oxide: A detailed reaction
mechanism from first principles
AU Yuniarto Widjaja and Charles B.Musgrave
PP 1931-1934
TE Pulsed field gradient nuclear magnetic resonance study of long-range
diffusion in beds of NaX zeolite: Evidence for different apparent tortuosity
factors in the Knudsen and bulk regimes
AU O.Geier, S.Vasenkov, and J.Kaerger
PP 1935-1938
TE The ionization energy of methylene (CH_{2}) from a rotationally
resolved photoelectron spectrum and its thermochemical implications
AU S.Willitsch, L.L.Imbach, and F.Merkt
PP 1939-1940
ARTICLES
Theoretical Methods and Algorithms
TE Energy- versus amplitude-corrected coupled-cluster approaches.
III. Accurate computation of spectroscopic data exemplified on the HF molecule
AU Xiangzhu Li and Josef Paldus
PP 1941-1955
TE Estimating electron correlation energies of A_{2} from A^{-} and
A^{+} ionic units with a simple scaling approach
AU Shuping Zhuo, Jichong Wei, Guanzhi Ju, and Zhaorong Wei
PP 1956-1961
TE The optimal tunneling path for the proton transfer in malonaldehyde
AU Christofer S.Tautermann, Andreas F.Voegele, Thomas Loerting, and Klaus
R.Liedl
PP 1962-1966
TE An accurate semiclassical method to predict ground-state tunneling splittings
AU Christofer S.Tautermann, Andreas F.Voegele, Thomas Loerting, and Klaus
R.Liedl
PP 1967-1974
TE Dynamics of a local algorithm for simulating Coulomb interactions
AU A.C.Maggs
PP 1975-1981
TE Local weak-pairs pseudospectral multireference configuration interaction
AU Derek Walter, Andrew B.Szilva, Keith Niedfeldt, and Emily A.Carter
PP 1982-1993
TE Relationship between magnetic shielding and magnetizability
AU Tomasz Janowski and Krzysztof Wolinski
PP 1994-2002
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Water hexamer clusters: Structures, energies, and predicted
mid-infrared spectra
AU Martin Losada and Samuel Leutwyler
PP 2003-2016
TE Atom-radical reaction dynamics of O(^{3}P)+C_{3}H_{5}-->C_{3}H_{4}+OH:
Nascent rovibrational state distributions of product OH
AU Jong-Ho Park, Hohjai Lee, Han-Cheol Kwon, Hee-Kyung Kim, Young-Sang Choi,
and Jong-Ho Choi
PP 2017-2029
TE An exact variational method to calculate vibrational energies of
five atom molecules beyond the normal mode approach
AU Hua-Gen Yu
PP 2030-2037
TE Photodissociation of C_{6}H_{5}I, C_{6}F_{5}I, and related
iodides in the ultraviolet
AU K.Kavita and Puspendu K.Das
PP 2038-2044
TE Excited and ionized states of aniline: Symmetry adapted cluster
configuration interaction theoretical study
AU Yasushi Honda, Masahiko Hada, Masahiro Ehara, and Hiroshi Nakatsuji
PP 2045-2052
TE Quantum dynamics study on predissociation of H_{3} Rydberg
states: Importance of indirect mechanism
AU Motomichi Tashiro and Shigeki Kato
PP 2053-2062
TE Exotic isomers of dicyanoacetylene: A density functional theory
and ab initio study
AU Robert Kolos
PP 2063-2067
TE Laser induced reactions in a 22-pole ion trap:
C_{2}H_{2}^{+}+hnu_{3}+H_{2}-->C_{2}H_{3}^{+}+H
AU Stephan Schlemmer, Emmanuelle Lescop, Jan von Richthofen,
Dieter Gerlich, and Mark A.Smith
PP 2068-2075
TE Potential energy surface for the CH_{3}+HBr-->CH_{4}+Br hydrogen
abstraction reaction: Thermal and state-selected rate constants,
and kinetic isotope effects
AU J.Espinosa-Garcia
PP 2076-2086
TE Ion imaging studies of Cl(^{2}P_{3/2}) fragments arising in the
visible photolysis of BrCl: Measurement of orientation,
alignment, and alignment-free anisotropy parameters
AU Eloy R.Wouters, Marco Beckert, Lucy J.Russell, Keith N.Rosser,
Andrew J.Orr-Ewing, Michael N.R.Ashfold, and Oleg S.Vasyutinskii
PP 2087-2096
TE Photodissociation of laser aligned iodobenzene: Towards
selective photoexcitation
AU Mikael D.Poulsen, Esben Skovsen, and Henrik Stapelfeldt
PP 2097-2102
TE Hyperfine coupling constants and electron-spin g-factors of
B_{2}^{+}, Al_{2}^{+}, Ga_{2}^{+}, BAl^{+}, BGa^{+}, and AlGa^{+}: An ab initio
study
AU Pablo J.Bruna and Friedrich Grein
PP 2103-2111
TE Electron spin-polarized alkaline-earth ions produced by
multiphoton ionization
AU Takashi Nakajima and Nobuaki Yonekura
PP 2112-2119
TE Infrared spectroscopy to probe structure and growth dynamics in
Fe^{+}-(CO_{2})_{n} clusters
AU G.Gregoire and M.A.Duncan
PP 2120-2130
TE Resonant-enhanced two photon ionization and mass-analyzed
threshold ionization spectroscopy of jet-cooled 2-aminopyridines
(2AP-NH_{2},-NHD,-NDH,-ND_{2})
AU Sun Jong Baek, Kyo-Won Choi, Young S.Choi, and Sang Kyu Kim
PP 2131-2140
TE Excited state dynamics of Cl_{2}O in the near ultraviolet
AU Robert Aures, Karl-Heinz Gericke, Christof Maul,
Gundula Trott-Kriegeskorte, Masahiro Kawasaki, and Yukio Nakano
PP 2141-2150
TE Calculation of the transport properties of carbon dioxide. I.
Shear viscosity, viscomagnetic effects, and self-diffusion
AU Steffen Bock, Eckard Bich, Eckhard Vogel, Alan S.Dickinson, and Velisa Vesovic
PP 2151-2160
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE What can be learned from the schematic mode-coupling approach to
experimental data?
AU V.Krakoviack and C.Alba-Simionesco
PP 2161-2171
TE The energy landscape for solvent dynamics in electron transfer
reactions: A minimalist model
AU Y.Tanimura, V.B.P.Leite, and J.N.Onuchic
PP 2172-2179
TE Interplay between partial incoherence, partial inelasticity,
resonance, and heterogeneity in long-range electron transfer and transport
AU Xiang Yang Yu, Hou Yu Zhang, Ping Han, Xin-Qi Li, and YiJing Yan
PP 2180-2186
TE Large deuterium isotope effect in the rotational diffusion of
anthraquinone dyes in liquid solution
AU D.Paparo, C.Manzo, L.Marrucci, and M.Kreuzer
PP 2187-2191
TE Dynamic light scattering studies of supercooled
phenylphthalein-dimethylether dynamics under high pressure
AU Adam Patkowski, Marian Paluch, and Hartmut Kriegs
PP 2192-2198
TE Thermal effects on the Cl^{-}+ClCH_{2}CN reaction by
Car-Parrinello molecular dynamics
AU Marco Pagliai, Simone Raugei, Gianni Cardini, and Vincenzo Schettino
PP 2199-2204
TE Effect of chemical reactions on the transport coefficients of
binary mixtures
AU Giselle M.Alves and Gilberto M.Kremer
PP 2205-2215
TE Interaction-site model description of the reorientational relaxation of
molecular liquids: Incorporation of the interaxial coupling into the site-site
generalized Langevin/mode-coupling theory
AU T.Yamaguchi and F.Hirata
PP 2216-2224
TE Quantum effects in the solid-liquid phase diagram of Ne_{13} and
(para-H_{2})_{13}
AU Gustavo E.Lopez
PP 2225-2231
TE Thermodynamics of the photoferroelectric effect in smectic-C^{*}
liquid crystals
AU Arne Langhoff and Frank Giesselmann
PP 2232-2237
TE Solvation dynamics following electron photodetachment from I^{-}
in aqueous clusters
AU M.Dolores Elola and Daniel Laria
PP 2238-2245
TE Kinetics of fluorescence quenching of S_{2}-thioketones studied
by the Smoluchowski-Collins-Kimball model: Standard systems
AU Ewa Krystkowiak and Andrzej Maciejewski
PP 2246-2254
Surfaces, Interfaces, and Materials
TE Energy dependence of diffractive and rotationally inelastic
scattering of D_{2} from NiAl(110)
AU D.Farias, R.Miranda, and K.H.Rieder
PP 2255-2263
TE CO on Pt(111) puzzle: A possible solution
AU Ilya Grinberg, Yashar Yourdshahyan, and Andrew M.Rappe
PP 2264-2270
TE New insight into the orientational order of water molecules at
the water/1,2-dichloroethane interface: A Monte Carlo simulation study
AU Pal Jedlovszky, Arpad Vincze, and George Horvai
PP 2271-2280
TE Interaction of molecular and atomic hydrogen with (5,5) and
(6,6) single-wall carbon nanotubes
AU J.S.Arellano, L.M.Molina, A.Rubio, M.J.Lopez, and J.A.Alonso
PP 2281-2288
TE Self-diffusion of fluids in narrow cylindrical pores
AU K.K.Mon and J.K.Percus
PP 2289-2292
TE A Monte Carlo simulation for the stripping of the sqrt(f)3xsqrt(f)3 R30d
alkanethiol lattice from Au(111) terraces and steps
AU H.Martin, C.Vericat, G.Andreasen, M.E.Vela, and R.C.Salvarezza
PP 2293-2298
TE Bonding of NO to NiO(100) and Ni_{x}Mg_{1-x}O(100) surfaces: A
challenge for theory
AU Cristiana Di Valentin, Gianfranco Pacchioni, Thomas Bredow,
David Dominguez-Ariza, and Francesc Illas
PP 2299-2306
TE The morphology of coexisting liquid and frozen phases in porous
materials as revealed by exchange of nuclear spin magnetization
followed by ^{1}H nuclear magnetic resonance
AU Rustem Valiullin and Istvan Furo
PP 2307-2316
TE The effect of pressure on the structural and secondary
relaxations in 1,1'-bis (p-methoxyphenyl) cyclohexane
AU S.Hensel-Bielowka, J.Ziolo, M.Paluch, and C.M.Roland
PP 2317-2323
TE Electron-intramolecular-phonon coupling and possible
superconductivity in negatively charged coronene and corannulene
AU Takashi Kato and Tokio Yamabe
PP 2324-2331
Polymers, Biopolymers, and Complex Systems
TE Detailed investigations on the photophysical properties of
poly(2,5-pyridine diyl)
AU S.Sinha, C.Rothe, A.Beeby, L.E.Horsburgh, and A.P.Monkman
PP 2332-2336
TE Helix formation and folding in an artificial peptide
AU Nelson A.Alves and Ulrich H.E.Hansmann
PP 2337-2343
TE Effective attractions between like-charged colloidal particles
AU M.D.Carbajal-Tinoco and P.Gonzalez-Mozuelos
PP 2344-2350
TE Corrections to the strong-stretching theory of polymer brushes
due to the entropy of the free ends
AU M.W.Matsen
PP 2351-2358
TE Dynamics and rheology of a supercooled polymer melt in shear flow
AU Ryoichi Yamamoto and Akira Onuki
PP 2359-2367
TE Density functional theory for inhomogeneous mixtures of polymeric fluids
AU Yang-Xin Yu and Jianzhong Wu
PP 2368-2376
TE Brownian dynamics simulations of attractive polymers in solution
AU C.Xiao and D.M.Heyes
PP 2377-2388
TE Radial aspect of local dynamics in polybutadiene melts as
studied by molecular dynamics simulation: To hop or not to hop
AU Eung-Gun Kim and Wayne L.Mattice
PP 2389-2396
TE A molecular based continuum approach for the dielectric
permittivity of liquids and liquid crystals
AU Andrea di Matteo and Alberta Ferrarini
PP 2397-2414
TE Self-trapping of the amide I band in a peptide model crystal
AU J.Edler and P.Hamm
PP 2415-2424
TE Reptation in the Rubinstein-Duke model: The influence of
end-reptons dynamics
AU Enrico Carlon, Andrzej Drzewinski, and J.M.J.van Leeuwen
PP 2425-2434
TE Two crossover regions in the dynamics of glass forming epoxy resins
AU S.Corezzi, M.Beiner, H.Huth, K.Schroeter, S.Capaccioli,
R.Casalini, D.Fioretto, and E.Donth
PP 2435-2448
LETTERS TO THE EDITOR
Notes
TE Virial pressure of periodic systems with long range forces
AU Roland G.Winkler
PP 2449-2450
Errata
TE Erratum: "Contact pair correlation functions and equation of
state for additive hard disk fluid mixtures" [J. Chem. Phys.,
v.115, 7123 (2001)]
AU C.Barrio and J.R.Solana
PP 2451