The Journal of Chemical Physics, 2002, V 117, N 17, 1 November.
ARTICLES
Theoretical Methods and Algorithms
TE The Fourier transform Coulomb method: Efficient and accurate
calculation of the Coulomb operator in a Gaussian basis
AU Laszlo Fuesti-Molnar and Peter Pulay
PP 7827-7835
TE Calculation of nuclear magnetic shieldings. XV. Ab initio
zeroth-order regular approximation method
AU H.Fukui and T.Baba
PP 7836-7844
TE Calculation of van der Waals coefficients in hydrodynamic
approach to time-dependent density functional theory
AU Arup Banerjee and Manoj K.Harbola
PP 7845-7851
TE Emergence of quantum-classical dynamics in an open quantum
environment
AU Kazutomu Shiokawa and Raymond Kapral
PP 7852-7863
TE Diffusion-limited reaction in the presence of random fields and
transition rates
AU Jae Woo Lee
PP 7864-7871
TE Spin-restricted coupled-cluster theory with triple excitations
AU Imre Berente, Peter G.Szalay, and Juergen Gauss
PP 7872-7881
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Electronic structure and chemical bonding of divanadium-oxide
clusters (V_{2}O_{x}, x=3-7) from anion photoelectron spectroscopy
AU Hua-Jin Zhai and Lai-Sheng Wang
PP 7882-7888
TE H-atom high-n Rydberg time-of-flight spectroscopy of C-H bond
fission in acrolein dissociated at 193 nm
AU B.F.Parsons, D.E.Szpunar, and L.J.Butler
PP 7889-7895
TE Orbitally dependent kinetic exchange in a heterobimetallic pair:
Ferromagnetic spin alignment and magnetic anisotropy in the
cyano-bridged Cr(III)Fe(II) dimer
AU A.V.Palii, B.S.Tsukerblat, and M.Verdaguer
PP 7896-7905
TE Rotationally resolved structures in the fifth and sixth
torsional states of A~ ^{1}A" acetaldehyde: Internal rotation
above the torsional barrier
AU Yung-Ching Chou, Cheng-Liang Huang, I-Chia Chen, Chi-Kung Ni,
and A.H.Kung
PP 7906-7913
TE The nu_{5} vibrational frequency of the vinyl radical: Conflict
between theory and experiment
AU Kurt W.Sattelmeyer and Henry F.Schaefer III
PP 7914-7916
TE Electronic structure and chemical bonding of B_{5}^{-} and B_{5}
by photoelectron spectroscopy and ab initio calculations
AU Hua-Jin Zhai, Lai-Sheng Wang, Anastassia N.Alexandrova, and
Alexander I.Boldyrev
PP 7917-7924
TE Nuclear-excited Feshbach resonance in the Ar(^{3}P)+CH_{3}Br
Penning ionization reaction under orientation and velocity
specified collisions
AU S.Okada, H.Ohoyama, and T.Kasai
PP 7925-7930
TE Time-resolved resonance Raman spectroscopy and density
functional theory investigation of the CH_{2}I-I isomer and
CH_{2}I_{2}...I molecular complex products produced from
ultraviolet photolysis of CH_{2}I_{2} in the solution phase:
Comparison of the structure and chemical reactivity of
polyhalomethane isomers and polyhalomethane-halogen atom
molecular complexes
AU Yun-Liang Li, Dongqi Wang, and David Lee Phillips
PP 7931-7941
TE Fully relativistic calculation of nuclear magnetic shieldings
and indirect nuclear spin-spin couplings in group-15 and -16 hydrides
AU Sergio S.Gomez, Rodolfo H.Romero, and Gustavo A.Aucar
PP 7942-7946
TE Imaging O(^{3}P)+alkane reactions in crossed molecular beams:
Vertical versus adiabatic H abstraction dynamics
AU Xianghong Liu, Richard L.Gross, Gregory E.Hall,
James T.Muckerman, and Arthur G.Suits
PP 7947-7959
TE A theoretical study of the low-lying states of the AuSi
molecule: An assignment of the excited A and D states
AU Minori Abe, Takahito Nakajima, and Kimihiko Hirao
PP 7960-7967
TE Resonance-leaking to specific background states: A loss
mechanism in molecular multiphoton transitions
AU W.Jakubetz and B.-L.Lan
PP 7968-7979
TE High resolution spectroscopy and channel-coupling treatment of
the A ^{1}Sigma^{+}-b ^{3}Pi complex of NaRb
AU M.Tamanis, R.Ferber, A.Zaitsevskii, E.A.Pazyuk, A.V.Stolyarov,
Hongmin Chen, Jianbing Qi, Henry Wang, and William C.Stwalley
PP 7980-7988
TE Dissociative electron attachment study to nitromethane
AU W.Sailer, A.Pelc, S.Matejcik, E.Illenberger, P.Scheier, and T.D.Maerk
PP 7989-7994
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Application of the integral encounter theory to the description
of degenerate electron exchange reactions
AU A.B.Doktorov, K.L.Ivanov, N.N.Lukzen, and V.A.Morozov
PP 7995-8003
TE Critical chain dynamics near the interdigitated-noninterdigitated chain
configurational phase transition in decylammonium chloride
AU Kyu Won Lee, D.K.Oh, Cheol Eui Lee, J.K.Kang, Chang Hoon Lee, and Joon Kim
PP 8004-8007
TE Covalency in the uranyl ion: A polarized x-ray spectroscopic study
AU R.G.Denning, J.C.Green, T.E.Hutchings, C.Dallera, A.Tagliaferri,
K.Giarda, N.B.Brookes, and L.Braicovich
PP 8008-8020
TE Dynamics of water molecules in an alkaline environment
AU Han-Kwang Nienhuys, Arjan J.Lock, Rutger A.van Santen, and
Huib J.Bakker
PP 8021-8029
Surfaces, Interfaces, and Materials
TE On the existence of non-nuclear maxima in simple metals
AU Georg K.H.Madsen, Peter Blaha, and Karlheinz Schwarz
PP 8030-8035
TE Capillary condensation of nitrogen in MCM-41 and SBA-15
AU Kunimitsu Morishige and Masataka Ito
PP 8036-8041
TE Ostwald ripening with size-dependent rates: Similarity and
power-law solutions
AU Giridhar Madras and Benjamin J.McCoy
PP 8042-8049
TE Spontaneous orientational order in confined dipolar fluid films
AU S.H.L.Klapp and M.Schoen
PP 8050-8062
TE The competition between hydrogen bonding and chemical change in
carbohydrate nanoparticles
AU Martin Jetzki and Ruth Signorell
PP 8063-8073
TE On the electrical double layer contribution to the interfacial
tension of protein crystals
AU R.P.Sear and P.B.Warren
PP 8074-8079
TE Effect of surface phosphorus on the oxidative dehydrogenation of
ethane: A first-principles investigation
AU Amitesh Maiti, Niranjan Govind, Paul Kung, Dominic King-Smith,
James E.Miller, Conrad Zhang, and George Whitwell
PP 8080-8088
TE Interactions of functionalized carbon nanotubes with tethered
pyrenes in solution
AU Liangwei Qu, Robert B.Martin, Weijie Huang, Kefu Fu,
Daniel Zweifel, Yi Lin, Ya-Ping Sun, Christopher E.Bunker,
Barbara A.Harruff, James R.Gord, and Lawrence F.Allard
PP 8089-8094
TE Effective medium theories in surface enhanced infrared
spectroscopy: The pentacene example
AU Daniel Ross and Ricardo Aroca
PP 8095-8103
TE Spectral and spatial anisotropy of the oxide growth onRu(0001)
AU A.Boettcher, U.Starke, H.Conrad, R.Blume, H.Niehus,
L.Gregoratti, B.Kaulich, A.Barinov, and M.Kiskinova
PP 8104-8109
TE Surface phase transformation kinetics: A geometrical model for
thin films of nonvolatile and volatile solids
AU D.J.Safarik and C.B.Mullins
PP 8110-8123
Polymers, Biopolymers, and Complex Systems
TE A small-angle neutron scattering investigation of the structure
of highly swollen block copolymer micelles
AU V.Castelletto, I.W.Hamley, and J.S.Pedersen
PP 8124-8129
TE Fusion and toroidal formation of vesicles by mechanical forces:
A Brownian dynamics simulation
AU Hiroshi Noguchi
PP 8130-8137
TE Effective charge saturation in colloidal suspensions
AU Lyderic Bocquet, Emmanuel Trizac, and Miguel Aubouy
PP 8138-8152
TE Microstructural study of mechanical properties of the ABA
triblock copolymer using self-consistent field and molecular dynamics
AU Takeshi Aoyagi, Takashi Honda, and Masao Doi
PP 8153-8161
LETTERS TO THE EDITOR
Comments
TE Comment on "Observations on an equation of state for water
confined in narrow slit-pores" [J. Chem. Phys., v.116, 2565 (2002)]
AU Thomas M.Truskett, Pablo G.Debenedetti, and Salvatore Torquato
PP 8162-8163
TE Response to "Comment on `Observations on an equation of state
for water confined in narrow slit-pores'" [J. Chem. Phys.,v.117, 8162 (2002)]
AU Arjan Giaya and Robert W.Thompson
PP 8164-8165
Errata
TE Erratum: "A hydrodynamic theory for solutions of nonhomogeneous
nematic liquid crystalline polymers of different configurations"
[J. Chem. Phys. 116, 9120 (2002)]
AU Qi Wang
PP 8166