The Journal of Chemical Physics, 2002, V 117, N 17, 1 November.


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

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
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