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

TE Quantum chemical study of pi-pi stacking interactions of the
bacteriochlorophyll dimer in the photosynthetic reaction center
of Rhodobacter sphaeroides
AU Yanli Wang and Xiche Hu
PP 1-4

TE Depolarization as a probe for ultrafast reorientation of
diatomics in condensed phase: ClF versus I_{2} in rare gas solids
AU M.Bargheer, M.Guehr, and N.Schwentner
PP 5-8

TE Structure of the exact wave function. V. Iterative configuration
interaction method for molecular systems within finite basis
AU Hiroshi Nakatsuji and Masahiro Ehara
PP 9-12


Theoretical Methods and Algorithms
TE A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation AU Roberto Cammi, Luca Frediani, Benedetta Mennucci, Jacopo Tomasi, Kenneth Ruud, and Kurt V.Mikkelsen PP 13-26 TE Bessel discrete variable representation bases AU Robert G.Littlejohn and Matthew Cargo PP 27-36 TE An Airy discrete variable representation basis AU Robert G.Littlejohn and Matthew Cargo PP 37-42 TE New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution AU Maurizio Cossi, Giovanni Scalmani, Nadia Rega, and Vincenzo Barone PP 43-54 TE On the oscillator strength sums S(+-1) of atoms and ions AU Toshikatsu Koga and Hisashi Matsuyama PP 55-58 TE Tetrahedrally invariant discrete variable representation basis on the sphere AU Matthew Cargo and Robert G.Littlejohn PP 59-66 TE Variational density matrix functional theory calculations with the lowest-order Yasuda functional AU Jerzy Cioslowski and Katarzyna Pernal PP 67-71 TE Correlation in time-dependent density-functional theory AU Paul Hessler, Neepa T.Maitra, and Kieron Burke PP 72-81
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Theoretical and experimental studies of the structures of 12-, 13-, and 14-atom bimetallic nickel/aluminum clusters AU E.F.Rexer, J.Jellinek, E.B.Krissinel, E.K.Parks, and S.J.Riley PP 82-94 TE Locating the Al atom in Ni_{14}Al-Ni_{19}Al clusters AU E.K.Parks, E.F.Rexer, and S.J.Riley PP 95-99 TE Stereodynamics and control effects in the ultraviolet photolysis of Ar-HBr AU R.Prosmiti and A.Garcia-Vela PP 100-109 TE The hydration structure of the lithium ion AU Hannes H.Loeffler and Bernd M.Rode PP 110-117 TE Electronic and rotational energy transfer in F(^{2}P_{1/2})+H_{2} collisions at ultracold temperatures AU Roman Krems and Alexander Dalgarno PP 118-123 TE Dissociation dynamics of gauche and anti conformations of 1-iodopropane ions prepared selectively by vacuum-ultraviolet mass-analyzed threshold ionization spectrometry: Photodissociation at 426 and 355 nm AU Sang Tae Park and Myung Soo Kim PP 124-131 TE Guided ion beam studies of the reaction of Ni_{n}^{+} (n=2-16) with D_{2}: Nickel cluster-deuteride bond energies AU Fuyi Liu, Rohana Liyanage, and P.B.Armentrout PP 132-141 TE High-spin electronic interaction of small lithium and sodium cluster formation in the excited states AU Shigeru Hotta, Kentaro Doi, Koichi Nakamura, and Akitomo Tachibana PP 142-152 TE Photodissociation dynamics of cyclopropane at 157 nm AU Chia C.Wang, Yuan T.Lee, Jim J.Lin, Jinian Shu, Ying-Yu Lee, and Xueming Yang PP 153-160 TE Absolute cross sections for electron impact ionization of NO_{2} AU C.Q.Jiao, C.A.DeJoseph, Jr., and A.Garscadden PP 161-165 TE Resonance and reversibility of vibrational relaxation of HF in high temperature Ar bath gas AU Roman V.Krems, Alexei A.Buchachenko, Nikola Markovic, and Sture Nordholm PP 166-171 TE Time-dependent quantum wave packet study of H+HCN-->H_{2}+CN reaction AU Wan-Yong Ma, Ke-Li Han, Ming L.Wang, and John Z.H.Zhang PP 172-176 TE Photoexcitation of LiH_{2}^{+} from selected initial states: A time-dependent model AU M.Satta, E.Bodo, R.Martinazzo, and F.A.Gianturco PP 177-186 TE Perturbation-facilitated optical-optical double resonance spectroscopy of the h0_{u}^{-}(^{3}P_{1}) and H1_{u}(^{3}P_{1}) ion-pair states of I_{2} AU Satoshi Motohiro, Shinsuke Nakajima, and Takashi Ishiwata PP 187-196 TE Electron impact ionization of water molecule AU C.Champion, J.Hanssen, and P.A.Hervieux PP 197-204 TE Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn AU Meng-Sheng Liao and Steve Scheiner PP 205-219
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Near-criticality in dilute binary mixtures: Distribution of azulene between coexisting liquid and vapor carbon dioxide AU Leandro Bronstein, Diego P.Fernandez, and Roberto Fernandez-Prini PP 220-225 TE Reactivity of Ti(IV) sites in Ti-zeolites: An embedded cluster approach AU Alessandro Damin, Silvia Bordiga, Adriano Zecchina, and Carlo Lamberti PP 226-237 TE Broad Raman scattering and luminescence in beta-carotene solution AU R.Nakamura, S.Yamamoto, and J.Nakahara PP 238-247 TE Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H_{2}CO ^{1}(pi^{*}<--n) excitation AU Y.Kawashima, M.Dupuis, and K.Hirao PP 248-257 TE Binary reaction of nonpassively advected particles immersed in turbulent flows AU Ramon Reigada, Francesc Sagues, and Jose M.Sancho PP 258-265 TE On the Chemla effect in molten alkali nitrates AU Mauro C.C.Ribeiro PP 266-276 TE Three-body hypernetted-chain equation and its numerical solution AU Kang Kim and Toyonori Munakata PP 277-281 TE Phase relaxation in a many-body system of diffusing spins: Slow motional limit AU Alexander A.Nevzorov and Jack H.Freed PP 282-287 TE Statistical mechanical models with effective potentials: Definitions, applications, and thermodynamic consequences AU Frank H.Stillinger, Hajime Sakai, and Salvatore Torquato PP 288-296 TE Equi-g(r) sequence of systems derived from the square-well potential AU H.Sakai, F.H.Stillinger, and S.Torquato PP 297-307 TE In situ structural properties of N_{2}-, O_{2}-, and air-clathrates by neutron diffraction AU Bertrand Chazallon and Werner F.Kuhs PP 308-320
Surfaces, Interfaces, and Materials
TE Spontaneous dissociation of a conjugated molecule on the Si(100) surface AU R.Lin, M.Galili, U.J.Quaade, M.Brandbyge, T.Bjornholm, A.Degli Esposti, F.Biscarini, and K.Stokbro PP 321-330 TE Critical exponents of a two-reaction model between monomers AU E.C.da Costa and W.Figueiredo PP 331-336 TE Canonical Monte Carlo simulations of the fluctuating-charge molecular water between charged surfaces AU Kun-Lin Yang, Sotira Yiacoumi, and Costas Tsouris PP 337-345 TE Mechanism of low-energy electron stimulated desorption of O^{-} from hydrogenated and hydrogen-free diamond surfaces exposed to activated oxygen AU A.Laikhtman, Y.Le Coat, M.Hadj Hamou, R.Azria, and A.Hoffman PP 346-352 TE Small gold clusters on stoichiometric and defected TiO_{2} anatase (101) and their interaction with CO: A density functional study AU Andrea Vittadini and Annabella Selloni PP 353-361 TE Surface anchoring on layers of grafted liquid-crystalline chain molecules: A computer simulation AU Harald Lange and Friederike Schmid PP 362-368 TE Confined water in the low hydration regime AU P.Gallo, M.Rapinesi, and M.Rovere PP 369-375 TE Effects of solute properties and concentrations on liquid crystals: N-(4-ethoxybenzylidene)-2,6-dideutero-4-n-butylaniline AU Raymond T.Syvitski, Monita Y.-M.Pau, and E.Elliott Burnell PP 376-384
Polymers, Biopolymers, and Complex Systems
TE Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene AU Feng Long Gu, Yuriko Aoki, and David M.Bishop PP 385-395 TE A pulsed field gradient nuclear magnetic resonance study of a ternary homopolymer/diblock copolymer blend in the bicontinuous microemulsion phase AU Stefan Groeger, Frank Rittig, Frank Stallmach, Kristoffer Almdal, Petr Stepanek, and Christine M.Papadakis PP 396-406 TE Electrostatic potential of mean force between charged bovine serum albumin molecules in aqueous NaCl solutions by hypernetted-chain integral equation AU Yang-Zheng Lin, Yi-Gui Li, and Jiu-Fang Lu PP 407-412 TE Interparticle correlations due to electrostatic interactions: A small angle x-ray and dynamic light scattering study. I. Apoferritin AU W.Haeusler, A.Wilk, J.Gapinski, and A.Patkowski PP 413-426 TE Network viscoelastic behavior in poly(ethylene oxide) melts: Effects of temperature and dissolved LiClO_{4} on network structure and dynamic behavior AU R.Walter, J.C.Selser, M.Smith, R.Bogoslovov, and G.Piet PP 427-440 TE Dynamic percolation theory for particle diffusion in a polymer network AU O.Duerr, T.Volz, W.Dieterich, and A.Nitzan PP 441-447 TE Stability of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl studied by computer simulation using a hybrid model AU Ivo Cacelli, Silvio Campanile, Giacomo Prampolini, and Alessandro Tani PP 448-453 TE The role of long-lived dark states in the photoluminescence dynamics of phenylene vinylene conjugated polymers AU Sang-Hyun Lim, Thomas G.Bjorklund, Kevin M.Gaab, and Christopher J.Bardeen PP 454-461 TE Association of two semiflexible polyelectrolytes by interchain linkers: Theory and simulations AU Itamar Borukhov, Kun-Chun Lee, Robijn F.Bruinsma, William M.Gelbart, Andrea J.Liu, and Mark J.Stevens PP 462-480 TE Concentration fluctuation in binary polymer blends: chi parameter, spinodal and Ginzburg criterion AU Zhen-Gang Wang PP 481-500