The Journal of Chemical Physics, 2002, V 116, N 13, 1 April.

TE Influence of a knot on the stretching-induced crystallization of a polymer
AU A.Marco Saitta and Michael L.Klein
PP 5333-5336

TE Isotropic collision induced light scattering spectra from gaseous SF_{6}
AU J.-L.Godet, F.Rachet, Y.Le Duff, K.Nowicka, and T.Bancewicz
PP 5337-5340

TE Differential cross sections for O(^{3}P)+alkane reactions by direct imaging
AU Xianghong Liu, Richard L.Gross, and Arthur G.Suits
PP 5341-5344


TE Robust wave function optimization procedures in quantum Monte Carlo methods AU Dario Bressanini, Gabriele Morosi, and Massimo Mella PP 5345-5350 TE A new reciprocal space based treatment of long range interactions on surfaces AU Peter Minary, Mark E.Tuckerman, Katianna A.Pihakari, and Glenn J.Martyna PP 5351-5362 TE Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties AU Miquel Torrent-Sucarrat, Miquel Sola, Miquel Duran, Josep M.Luis, and Bernard Kirtman PP 5363-5373 TE The asymptotic region of the Kohn-Sham exchange potential in molecules AU Fabio Della Sala and Andreas Goerling PP 5374-5388 TE Basis set limit binding energies of dimers derived from basis set convergence of monomer energies AU Sun Yong Park and Jae Shin Lee PP 5389-5394 TE The dependence of nonadiabatic couplings on the origin of electron coordinates AU Andrey K.Belyaev, Alexander Dalgarno, and Ronald McCarroll PP 5395-5400 TE First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis AU Christof Haettig, Andreas Koehn, and Kasper Hald PP 5401-5410 TE A dynamical correlation functional AU Nicholas C.Handy and Aron J.Cohen PP 5411-5418 TE Multicanonical parallel tempering AU Roland Faller, Qiliang Yan, and Juan Pablo PP 5419-5423 TE Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions AU Ahren W.Jasper, Samuel N.Stechmann, and Donald G.Truhlar PP 5424-5431 TE Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems AU Maho Nakata, Masahiro Ehara, and Hiroshi Nakatsuji PP 5432-5439 TE The energy as a functional of the charge density and the charge-density susceptibility: A simple, exact, nonlocal expression for the electronic energy of a molecule AU Katharine L.C.Hunt PP 5440-5447 TE Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials AU F.M.Floris, Jose M.Martinez, and J.Tomasi PP 5448-5459 TE Preferential solvation of Ca^{2+} in aqueous solutions containing ammonia: A molecular dynamics study AU F.M.Floris, Jose M.Martinez, and J.Tomasi PP 5460-5470 TE Dissociative electron attachment to molecules in the gas phase and in rare gas solids AU P.D.Burrow and K.Aflatooni PP 5471-5475 TE Ab initio all-electron fully relativistic Dirac-Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide AU Gulzari L.Malli PP 5476-5480 TE An ab initio study of the ionization potentials and f-f spectroscopy of europium atoms and ions AU Conrad Naleway, Michael Seth, Ron Shepard, Albert F.Wagner, Jeffrey L.Tilson, Walter C.Ermler, and Scott R.Brozell PP 5481-5493 TE An ab initio study of the f-f spectroscopy of americium+3 AU Jeffrey L.Tilson, Conrad Naleway, Michael Seth, Ron Shepard, Albert F.Wagner, and Walter C.Ermler PP 5494-5502 TE New magnetic dipole transition of the oxygen molecule: B' ^{3}Pi_{g}<--X ^{3}Sigma_{g}^{-}(0,0) AU E.H.Roberts, K.L.Nixon, C.J.Dedman, S.T.Gibson, and B.R.Lewis PP 5503-5508 TE Structures, spectra, and electronic properties of halide-water pentamers and hexamers, X^{-}(H_{2}O)_{5,6} (X=F,Cl,Br,I):Ab initio study AU Han Myoung Lee, Dongwook Kim, and Kwang S.Kim PP 5509-5520 TE Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids AU Z.Bihary, G.M.Chaban, and R.B.Gerber PP 5521-5529 TE Collision-induced dissociation of formaldehyde cations: The effects of vibrational mode, collision energy, and impact parameter AU Jianbo Liu, Brian Van Devener, and Scott L.Anderson PP 5530-5543 TE The pure rotational spectrum of NaC in its X ^{4}Sigma^{-} state: Observation and interpretation AU P.M.Sheridan, J.Xin, L.M.Ziurys, Sara A.Beaton, Stephen M.Kermode, and John M.Brown PP 5544-5550 TE Electronic quenching of O(^{1}D) by collisions with O_{2}: A theoretical study in a collinear case AU Nobuaki Miura, Kenro Hashimoto, Kenshi Takahashi, Nori Taniguchi, and Yutaka Matsumi PP 5551-5556 TE Non-Born-Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions AU Mauricio Cafiero and Ludwik Adamowicz PP 5557-5564 TE Reactions of Pt^{+} with H_{2}, D_{2}, and HD: Effect of lanthanide contraction on reactivity and thermochemistry AU Xiao-Guang Zhang and P.B.Armentrout PP 5565-5573 TE Reactions of Ta^{+} and W^{+} with H_{2}, D_{2}, and HD: Effect of lanthanide contraction and spin-orbit interactions on reactivity and thermochemistry AU Xiao-Guang Zhang, Chad Rue, Sae-Young Shin, and P.B.Armentrout PP 5574-5583 TE Coherent control of the CH_{2}Br+I<--CH_{2}BrI-->CH_{2}I+Br branching photodissociation reaction AU Dmitri G.Abrashkevich, Moshe Shapiro, and Paul Brumer PP 5584-5592 TE Modeling kinetic shifts in threshold collision-induced dissociation. Case study: Dichlorobenzene cation dissociation AU Felician Muntean, Lars Heumann, and P.B.Armentrout PP 5593-5602 TE Dynamics of the C+C_{2}H_{2} reaction from differential and integral cross-section measurements in crossed-beam experiments AU L.Cartechini, A.Bergeat, G.Capozza, P.Casavecchia, G.G.Volpi, W.D.Geppert, C.Naulin, and M.Costes PP 5603-5611 TE Vacuum ultraviolet pulsed field ionization-photoelectron study of OCS in the energy range of 15-19 eV AU Wenwu Chen, M.Hochlaf, P.Rosmus, G.Z.He, and C.Y.Ng PP 5612-5621 TE Reactive scattering of F+HD-->HF(v,J)+D: HF(v,J) nascent product state distributions and evidence for quantum transition state resonances AU Warren W.Harper, Sergey A.Nizkorodov, and David J.Nesbitt PP 5622-5632 TE Ab initio study of the reaction mechanism of CO_{2} with Ti atom in the ground and excited electronic states AU Der-Yan Hwang and Alexander M.Mebel PP 5633-5642 TE Matrix isolation FTIR spectroscopic and density functional theoretical studies of the O_{2}SiCO and O_{2}Si(CO)_{2}molecules AU Lei Miao, Limin Shao, Wenning Wang, Kangnian Fan, and Mingfei Zhou PP 5643-5648 TE On photochemistry of water in solid Xe: Thermal and light-induced decomposition of HXeOH and HXeH and formation of H_{2}O_{2} AU Leonid Khriachtchev, Hanna Tanskanen, Mika Pettersson, Markku Raesaenen, Jussi Ahokas, Henrik Kunttu, and Vladimir Feldman PP 5649-5656 TE Parametric crossover model and physical limit of stability in supercooled water AU S.B.Kiselev and J.F.Ely PP 5657-5665 TE Convective and periodic motion driven by a chemical wave AU Hiroyuki Kitahata, Ryoichi Aihara, Nobuyuki Magome, and Kenichi Yoshikawa PP 5666-5672 TE Calorimetric and neutron scattering studies on the boson peak of lithium chloride aqueous solution glasses AU Yasushi Madokoro, Osamu Yamamuro, Hirotaka Yamasaki, Takasuke Matsuo, Itaru Tsukushi, Takashi Kamiyama, and Susumu Ikeda PP 5673-5679 TE Vibrational energy relaxation in classical fluids. I. High-frequency spectra in gases AU Dirk Schwarzer and Max Teubner PP 5680-5693 TE Structure and dynamics of the keto and enol forms of acetylacetone in the solid state AU M.R.Johnson, N.H.Jones, A.Geis, A.J.Horsewill, and H.P.Trommsdorff PP 5694-5700 TE Submillimeter spectroscopic study of concentrated electrolyte solutions as high density plasma AU Taro Dodo, Masao Sugawa, Eiji Nonaka, and Shun-ichi Ikawa PP 5701-5707 TE Isotopic effect on thermal mobility of atomic hydrogen in solid xenon AU Leonid Khriachtchev, Hanna Tanskanen, Mika Pettersson, Markku Raesaenen, Vladimir Feldman, Fedor Sukhov, Aleksei Orlov, and Alexander F.Shestakov PP 5708-5716 TE Infrared spectroscopy of ethanol clusters in ethanol-hexane binary solutions AU Keith M.Murdoch, Thomas D.Ferris, John C.Wright, and Thomas C.Farrar PP 5717-5724 TE D_{1}(^{2}B_{2g})-->D_{0}(^{2}A_{u}) fluorescence from the matrix-isolated perylene cation following laser excitation into the D_{5}(^{2}B_{3g}) and D_{2}(^{2}B_{3g}) electronic states AU Xavier D.F.Chillier, Bradley M.Stone, Christine Joblin, Farid Salama, and Louis J.Allamandola PP 5725-5730 TE Ammonia cluster anions and their relationship to ammoniated (solvated) electrons: The photoelectron spectra of (NH_{3})_{n=41-1100}^{-} AU H.W.Sarkas, S.T.Arnold, J.G.Eaton, G.H.Lee, and K.H.Bowen PP 5731-5737 TE Solvation effects on electronic excited states of methanol: A study of neat and mixed methanol/water clusters AU E.S.Wisniewski, M.A.Hershberger, and A.W.Castleman, Jr. PP 5738-5745 TE Formation of the cyclic ice hexamer via excitation of vibrational molecular modes by the scanning tunneling microscope AU Karina Morgenstern and Karl-Heinz Rieder PP 5746-5752 TE Hydrogen bond-induced nanosegregation in the thermotropic cubic phase forming molecule, BABH8 AU Makoto Yoneya, Etsushi Nishikawa, and Hiroshi Yokoyama PP 5753-5758 TE Reaction fronts in the oxidation of hydrogen on Pt(111): Scanning tunneling microscopy experiments and reaction-diffusion modeling AU C.Sachs, M.Hildebrand, S.Voelkening, J.Wintterlin, and G.Ertl PP 5759-5773 TE Atomistic mechanism of the initial oxidation of the clean Si(100)-(2x1) surface by O_{2} and SiO_{2} decomposition AU Yuniarto Widjaja and Charles B.Musgrave PP 5774-5780 TE CH_{4} dissociation on Ru(0001): A view from both sides of the barrier AU H.Mortensen, L.Diekhoener, A.Baurichter, and A.C.Luntz PP 5781-5794 TE Density functional theory and Monte Carlo simulations for hard sphere fluids in square and rectangular channels AU Kamakshi Jagannathan and Arun Yethiraj PP 5795-5800 TE The glass transition of thin film polymer/polymer blends: Interfacial interactions and confinement AU Joseph Q.Pham and Peter F.Green PP 5801-5806 TE Polarization induced by external noise in irreversible electrode processes: A stochastic measure of thermodynamic effects driven by external noise in electro-chemical reaction systems AU Nanrong Zhao and Jiuli Luo PP 5807-5815 TE Monte Carlo simulation of a complex fluid confined to a pore with nanoscopically rough walls AU Fabien Porcheron, Martin Schoen, and Alain H.Fuchs PP 5816-5824 TE Test of the scaled particle theory for aligned hard spherocylinders using Monte Carlo simulation AU Tomonori Koda and Susumu Ikeda PP 5825-5830 TE Diffusion equation on curved surfaces. I. Theory and application to biological membranes AU Jordi Faraudo PP 5831-5841 TE Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules AU Satoru Yamamoto, Yutaka Maruyama, and Shi-aki Hyodo PP 5842-5849 TE Comparison of ensemble and single molecule approaches to probing polymer relaxation dynamics near T_{g} AU Laura A.Deschenes and David A.Vanden Bout PP 5850-5856 TE Low-shear viscosity of nondilute polymer solutions from a generalized Kirkwood-Riseman model AU George D.J.Phillies PP 5857-5866 TE The role of sound propagation in concentrated colloidal suspensions AU A.F.Bakker and C.P.Lowe PP 5867-5876 TE Absorption and emission in oligo-phenylene vinylene nanoaggregates: The role of disorder and structural defects AU Frank C.Spano PP 5877-5891 TE Statistical thermodynamics of polydisperse polymer systems in the framework of lattice fluid model: Effect of molecular weight and its distribution on the spinodal in polymer solution AU Jian Yang, Zhaoyan Sun, Wei Jiang, and Lijia An PP 5892-5900 TE Correlations between morphology, phase behavior and pair interaction in soft sphere solids AU Jianing Liu, Hans Joachim Schoepe, and Thomas Palberg PP 5901-5907

TE Localized relaxation's strength and its mimicry of glass-softening thermodynamics AU G.P.Johari, G.Power, and J.K.Vij PP 5908-5909 TE Integral equations for polymers in quenched random media AU Arun Yethiraj PP 5910-5911 TE Erratum: "Electronic states of the phenoxyl radical" [J. Chem. Phys., v.115, 9733 (2001)] AU J.George Radziszewski, Michal Gil, Alexandr Gorski, Jens Spanget-Larsen, Jacek Waluk, and Boguslaw J.Mroz PP 5912 TE Erratum: "On the theory of the strange and unconventional isotopic effects in ozone formation" [J. Chem. Phys., v.116, 137 (2002)] AU Yi Qin Gao and R.A.Marcus PP 5913 TE Erratum: "Equations of state for fluids: The Dieterici approach revisited" [J. Chem. Phys., v.115, 1460 (2001)] AU Richard J.Sadus PP 5913