The Journal of Chemical Physics, 2001, V 115, N 13, October 1.


TE O_{2}-N_{2} photochemistry in the present and Precambrian atmosphere
AU Edward C.Zipf and Sheo S.Prasad
PP 5703-5706

TE Mass spectra and photoelectron spectroscopy of negatively
charged benzene clusters, (benzene)_{n}^{-} (n=53-124)
AU Masaaki Mitsui, Atsushi Nakajima, Koji Kaya, and Uzi Even
PP 5707-5710

TE Large enhancement in dissociative electron attachment to HCl
adsorbed on H_{2}O ice via transfer of presolvated electrons
AU Q.-B.Lu and L.Sanche
PP 5711-5713

TE Fabrication and photoluminescence of ordered GaN nanowire arrays
AU J.Zhang, L.D.Zhang, X.F.Wang, C.H.Liang, X.S.Peng, and Y.W.Wang
PP 5714-5717

ARTICLES

TE Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules AU Fabio Della Sala and Andreas Goerling PP 5718-5732 TE A theoretical model for molecules interacting with intense laser pulses: The Floquet-based quantum-classical Liouville equation AU Illia Horenko, Burkhard Schmidt, and Christof Schuette PP 5733-5743 TE Fluctuations and asymmetry via local Lyapunov instability in the time-reversible doubly thermostated harmonic oscillator AU Wm.G.Hoover, H.A.Posch, and Carol G.Hoover PP 5744-5750 TE Calculation of product state distributions from resonance decay via Lanczos subspace filter diagonalization: Application to HO_{2} AU Hong Zhang and Sean C.Smith PP 5751-5758 TE Energy versus amplitude corrected coupled-cluster approaches. I AU Xiangzhu Li and Josef Paldus PP 5759-5773 TE Energy versus amplitude corrected coupled-cluster approaches. II. Breaking the triple bond AU Xiangzhu Li and Josef Paldus PP 5774-5783 TE Response properties and stability conditions in density matrix functional theory AU Jerzy Cioslowski and Katarzyna Pernal PP 5784-5790 TE Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals AU Balazs Hetenyi, Filippo De Angelis, Paolo Giannozzi, and Roberto Car PP 5791-5795 TE Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF AU Piotr Piecuch, Stanislaw A.Kucharski, Vladimir Spirko, and Karol Kowalski PP 5796-5804 TE Statistical mechanics of quantum-classical systems AU Steve Nielsen, Raymond Kapral, and Giovanni Ciccotti PP 5805-5815 TE Simulation of A~ ^{1}B_{1}-->X~ ^{1}A_{1} CF_{2} single vibronic level emissions: Including anharmonic and Duschinsky effects AU Foo-Tim Chau, John M.Dyke, Edmond P.F.Lee, and Daniel K.W.Mok PP 5816-5822 TE Photodissociation spectroscopy of Zn^{+}(C_{2}H_{4}) AU W.-Y.Lu, P.D.Kleiber, M.A.Young, and K.-H.Yang PP 5823-5829 TE Coalescence of C_{20} fullerenes AU Rudolf Ehlich, Peter Landenberger, and Horst Prinzbach PP 5830-5835 TE lambda and gamma reversal: The dissociation-limit region of the B ^{3}Sigma_{u}^{-} state of O_{2} AU K.Waring, B.R.Lewis, K.G.H.Baldwin, and S.T.Gibson PP 5836-5842 TE Vibrational and collision energy effects on the reaction of CH_{3}CHO^{+} with methanol AU Ho-Tae Kim, Jianbo Liu, and Scott L.Anderson PP 5843-5858 TE Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons. I. Benzene, naphthalene, anthracene, naphthacene, and pentacene AU Michael S.Deleuze, Alexander B.Trofimov, and Lorenz S.Cederbaum PP 5859-5882 TE The complex of HF_{2}^{-} and H_{2}O: A theoretical study AU G.P.Li, B.Reinhart, and I.P.Hamilton PP 5883-5890 TE Reaction mechanism and isotope effects derived from centroid transition state theory in intramolecular proton transfer reactions AU Radu Iftimie and Jeremy Schofield PP 5891-5902 TE Successive mechanism of double-proton transfer in formic acid dimer: A classical study AU Hiroshi Ushiyama and Kazuo Takatsuka PP 5903-5912 TE Comparison of ab initio and density functional calculations of electric field gradients: The ^{57}Fe nuclear quadrupole moment from Moessbauer data AU Peter Schwerdtfeger, Tilo Soehnel, Markus Pernpointner, Jon K.Laerdahl, and Friedrich E.Wagner PP 5913-5924 TE Two-photon vibronic spectra of vinyl chloride at 7.3-10 eV AU Jia-lin Chang, Runhua Li, Jen-Chieh Wu, Jau-Chin Shieh, and Yit-Tsong Chen PP 5925-5931 TE Coupled cluster study of the X~ ^{2}Pi and A~ ^{2}Sigma^{+} electronic states of the HCGe radical: Renner-Teller splitting and the effects of relativistic corrections AU Levent Sari, Yukio Yamaguchi, and Henry F.Schaefer III PP 5932-5942 TE Complete characterization of the a ^{6}Delta state of the FeH radical AU Catherine Wilson, Helen M.Cook, and John M.Brown PP 5943-5956 TE Electric dipole polarizabilities of Ni_{12-58} AU Mark B.Knickelbein PP 5957-5964 TE On the dynamics of rotationally broad, spatially aligned wave packets AU Tamar Seideman PP 5965-5973 TE Nonadiabatic interactions between the ground and low-lying excited electronic states: Vibronic states of the Cl-HCl complex AU Petra Zdanska, Dana Nachtigallova, Petr Nachtigall, and Pavel Jungwirth PP 5974-5983 TE Interaction potentials of LiH, NaH, KH, RbH, and CsH AU N.Geum, G.-H.Jeung, A.Derevianko, R.Cote, and A.Dalgarno PP 5984-5988 TE Control, with a rf field, of photon emission times by a single molecule and its connection to laser-induced localization of an electron in a double well AU Dmitrii E.Makarov and Horia Metiu PP 5989-5993 TE Nuclear spin-spin coupling in silane and its isotopomers: Ab initio calculation and experimental investigation AU Stephan P.A.Sauer, William T.Raynes, and Robert A.Nicholls PP 5994-6006 TE Fourier transform millimeter-wave spectroscopy of chlorocarbene (HCCl) AU Satoshi Yamamoto, Hideta Habara, Eunsook Kim, and Hiroyuki Nagasaka PP 6007-6011 TE Photodissociation of the dibromomethane cation at 355 nm by means of ion velocity imaging AU Jianhua Huang, Dadong Xu, William H.Fink, and William M.Jackson PP 6012-6017 TE Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions AU P.Tarakeshwar, Kwang S.Kim, Elfi Kraka, and Dieter Cremer PP 6018-6029 TE Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH_{3}OH) AU Ruben D.Parra, Makoto Furukawa, Bing Gong, and X.C.Zeng PP 6030-6035 TE Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems AU Ruben D.Parra, Bing Gong, and X.C.Zeng PP 6036-6041 TE Infrared fluorescence of Xe_{2} molecules in electron/proton beam excited pure Xe gas and in an Ar/Xe gas mixture AU A.F.Borghesani, G.Bressi, G.Carugno, E.Conti, and D.Iannuzzi PP 6042-6050 TE Approach of the critical point of gas-liquid transitions in an electrostatically stabilized colloidal suspension AU F.Cousin, E.Dubois, and V.Cabuil PP 6051-6057 TE Effects of vibrational energy relaxation and reverse reaction on electron transfer kinetics and fluorescence line shapes in solution AU R.Aldrin Denny, Biman Bagchi, and Paul F.Barbara PP 6058-6071 TE The low temperature reactive tunneling in condensed phase. I. The rate expression AU M.V.Basilevsky and G.V.Davidovitch PP 6072-6082 TE The low-temperature reactive tunneling in condensed phase. II. Multidimensional transition model AU M.V.Basilevsky and G.V.Davidovitch PP 6083-6094 TE C-rotational echo double resonance: Heteronuclear dipolar recoupling with homonuclear dipolar decoupling AU Jerry C.C.Chan and Hellmut Eckert PP 6095-6105 TE Structure of the triplet excited state of bromanil from time-resolved resonance Raman spectra and simulation AU Mrinalini Puranik, Siva Umapathy, Jaap G.Snijders, and Jayaraman Chandrasekhar PP 6106-6114 TE Influence of solute-solvent interactions on the local solvent density augmentation in supercritical fluids: An integral equation study AU Aurelien Perera PP 6115-6129 TE The escaped charge problem in solvation continuum models AU Eric Cances and Benedetta Mennucci PP 6130-6135 TE Magic number behavior for heat capacities of medium-sized classical Lennard-Jones clusters AU D.D.Frantz PP 6136-6157 TE Solvation of ion-pair states in nonpolar media: I_{2} in solid neon, argon and krypton AU Jan Helbing and Majed Chergui PP 6158-6172 TE Electron transfer reactions at metal electrodes: Influence of work function on free energy of activation and exchange current density AU S.Harinipriya and M.V.Sangaranarayanan PP 6173-6178 TE Novel nonlinear optical organic materials: Dithienylethylenes AU B.Sahraoui, I.V.Kityk, I.Fuks, B.Paci, P.Baldeck, J.-M.Nunzi, P.Frere, and J.Roncali PP 6179-6184 TE Monte Carlo computer simulation of spreading pressure-area isotherms of Langmuir monolayers of fatty-acid molecules AU Antonino Polimeno, J.Marijin Ros, and Yehudi K.Levine PP 6185-6191 TE Nearly constant loss or constant loss in ionically conducting glasses: A physically realizable approach AU J.Ross Macdonald PP 6192-6199 TE Wetting on a geometrically structured substrate AU L.Bruschi, A.Carlin, and G.Mistura PP 6200-6203 TE Racemic and chiral structures of banana-shaped smectic liquid crystals viewed as one-dimensional piezoelectric crystals AU Chen-Xu Wu, Yoshitake Yamazaki, and Ou-Yang Zhong-can PP 6204-6209 TE Coarse-grained interactions in polymer melts: A variational approach AU Reinier L.C.Akkermans and W.J.Briels PP 6210-6219 TE Equation of state of model branched alkanes: Theoretical predictions and configurational bias Monte Carlo simulations AU Luis G.MacDowell, Carlos Vega, and Eduardo Sanz PP 6220-6235 TE Monte Carlo simulation studies of the correlation between global size and helical structures in biopolymers AU Gerhard Zifferer, Mark Hofstetter, and Oskar Friedrich Olaj PP 6236-6242 TE Micelle formation of randomly grafted copolymers in slightly selective solvents AU Adam Kreig, Amy A.Lefebvre, Hyeok Hahn, Nitash P.Balsara, Shuyan Qi, Arup K.Chakraborty, Maria Xenidou, and Nikos Hadjichristidis PP 6243-6251 TE The bridging conformations of double-end anchored polymer-surfactants destabilize a hydrogel of lipid membranes AU N.L.Slack, P.Davidson, M.A.Chibbaro, C.Jeppesen, P.Eiselt, H.E.Warriner, H.-W.Schmidt, P.Pincus, and C.R.Safinya PP 6252-6257 TE Novel method to estimate solubility of small molecules in cis-polyisoprene by molecular dynamics simulations AU Hiroaki Kikuchi, Satoru Kuwajima, and Mitsuhiro Fukuda PP 6258-6265
LETTERS TO THE EDITOR

TE Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system AU Jingzhi Pu, Jose C.Corchado, and Donald G.Truhlar PP 6266-6267 TE Erratum: "Nonexponentiality of time dependent survival probability and the fractional viscosity dependence of the rate in diffusion controlled reactions in a polymer chain" [J. Chem. Phys. 114, 9170 (2001)] AU Goundla Srinivas, Arun Yethiraj, and Biman Bagchi PP 6268