The Journal of Chemical Physics, 2002, V 117, N 19, 15 November.


TE Surface reactivity of highly vibrationally excited molecules prepared by pulsed laser excitation: CH_{4} (2nu_{3}) on Ni(100) AU Mathieu P.Schmid, Plinio Maroni, Rainer D.Beck, and Thomas R.Rizzo PP 8603-8606

Theoretical Methods and Algorithms
TE A new method of molecular dynamic computer simulation at constant temperature and pressure AU A.I.Landau PP 8607-8612 TE A quantum symmetry preserving semiclassical method AU Dmitri Babikov, Robert B.Walker, and Russell T Pack PP 8613-8622 TE Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods AU Johannes Neugebauer, Markus Reiher, and Bernd A.Hess PP 8623-8633 TE Ito diffusions on hypersurfaces with application to the Schwarz-P surface and nuclear magnetic resonance theory AU P.Hakansson, L.Persson, and P.-O.Westlund PP 8634-8643
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Spectroscopy of the low-lying states of the group III-V diatomics, AlP, GaP, InP, and GaAs via anion photodetachment spectroscopy AU Harry Gomez, Travis R.Taylor, Yuexing Zhao, and Daniel M.Neumark PP 8644-8656 TE Photodissociation and ab initio studies of Mg^{+}(NH_{3})_{n}, n=1-4: Electronic structure and photoinduced reaction AU Shinji Yoshida, Kota Daigoku, Nobuhiro Okai, Akihiro Takahata, Akiyoshi Sabu, Kenro Hashimoto, and Kiyokazu Fuke PP 8657-8669 TE Symmetry properties of electronically excited states of nitroaromatic compounds AU James E.Abbott, Xianzhao Peng, and Wei Kong PP 8670-8675 TE State-to-state ArHBr photodissociation quantum dynamics AU Bruno Lepetit and Didier Lemoine PP 8676-8685 TE Laser-induced dispersed vibration-rotation fluorescence of acetylene: Spectra of ortho and para forms and partial trapping of vibrational energy AU Markus Metsaelae, Shengfu Yang, Olavi Vaittinen, and Lauri Halonen PP 8686-8693 TE Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics AU H.Bernhard Schlegel, Srinivasan S.Iyengar, Xiaosong Li, John M.Millam, Gregory A.Voth, Gustavo E.Scuseria, and Michael J.Frisch PP 8694-8704 TE The d ^{1}Pi_{g}(v=1) Rydberg state of O_{2}: Optical-optical double-resonance and Huggins-band ozone-photolysis, resonance-enhanced multiphoton-ionization studies with a b ^{1}Sigma_{g}^{+}(v=0)-state platform AU P.O'Keeffe, T.Ridley, H.A.Sheard, K.P.Lawley, R.J.Donovan, and B.R.Lewis PP 8705-8709 TE Determination of a flexible (12D) water dimer potential via direct inversion of spectroscopic data AU Claude Leforestier, Fabien Gatti, Raymond S.Fellers, and Richard J.Saykally PP 8710-8722 TE Fourier moment analysis of velocity-map ion images AU Mark J.Bass, Mark Brouard, Andrew P.Clark, and Claire Vallance PP 8723-8735 TE Theoretical rate constants for the OH+CO-->H+CO_{2} reaction using variational transition state theory on analytical potential energy surfaces AU Rosendo Valero and Geert-Jan Kroes PP 8736-8744 TE Selectivity of the alpha and beta bond fissions for bromoacetyl chloride upon n-->pi^{*} excitation: A combined complete-active-space self-consistent field and multireference configuration interaction study AU Wan-Jian Ding, Wei-Hai Fang, Ruo-Zhuang Liu, and De-Cai Fang PP 8745-8753 TE Photodissociation spectroscopy of stored CH^{+} ions: Detection, assignment, and close-coupled modeling of near-threshold Feshbach resonances AU Ulrich Hechtfischer, Carl J.Williams, Michael Lange, Joachim Linkemann, Dirk Schwalm, Roland Wester, Andreas Wolf, and Daniel Zajfman PP 8754-8777 TE Anharmonic effects on the transition state theory rate constant AU Alan D.Isaacson PP 8778-8786 TE Two-photon photodissociation of NO through Rydberg levels in the 265-278 nm region: Spectra and photofragment angular distributions AU B.R.Cosofret, H.M.Lambert, and P.L.Houston PP 8787-8799 TE Zero-electron-kinetic-energy photoelectron spectroscopy of transition-metal-ether complexes: Y-O(CH_{3})_{2}, Y-O(CD_{3})_{2}, Y-[O(CH_{3})_{2}]_{2}, and Y-[O(CD_{3})_{2}]_{2} AU Gretchen K.Rothschopf, Shenggang Li, and Dong-Sheng Yang PP 8800-8804 TE Anisole-(H_{2}O)_{n} (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states AU B.Reimann, K.Buchhold, H.-D.Barth, B.Brutschy, P.Tarakeshwar, and Kwang S.Kim PP 8805-8822 TE Bifurcation tunneling dynamics in the water trimer AU Frank N.Keutsch, Richard J.Saykally, and David J.Wales PP 8823-8835
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Isotopic krypton mixtures revisited: Vapor pressure isotope effects AU J.N.Canongia Lopes, L.P.N.Rebelo, and Jacob Bigeleisen PP 8836-8841 TE Diffusion-controlled reactions in an inhomogeneous medium: Intermediate and high concentration of reagents AU M.C.Bujan-Nun~ez and M.A.Lopez-Quintela PP 8842-8846 TE Vibrational spectroscopy of HOD in liquid D_{2}O. II. Infrared line shapes and vibrational Stokes shift AU C.P.Lawrence and J.L.Skinner PP 8847-8854 TE Femtosecond electron ejection in liquid acetonitrile: Evidence for cavity electrons and solvent anions AU Chungeng Xia, Jorge Peon, and Bern Kohler PP 8855-8866 TE Host-guest charge transfer states: CN doped Kr and Xe AU S.L.Fiedler, Kari Vaskonen, Jussi Ahokas, Henrik Kunttu, Jussi Eloranta, and V.A.Apkarian PP 8867-8878 TE Anisotropic lattice models of electrolytes AU Vladimir Kobelev and Anatoly B.Kolomeisky PP 8879-8885 TE Kinetic theory for dilute dipolar systems AU Scott D.Bembenek and Grzegorz Szamel PP 8886-8891 TE An examination of the five-site potential (TIP5P) for water AU Martin Lisal, Jiri Kolafa, and Ivo Nezbeda PP 8892-8897 TE An ab initio parametrized interatomic force field for silica AU P.Tangney and S.Scandolo PP 8898-8904 TE The correlation time of mesoscopic chemical clocks AU Pierre Gaspard PP 8905-8916 TE Relaxation of the C-H stretching fundamental vibrations of CHI_{3}, CH_{2}I_{2}, and CH_{3}I in solution AU Max M.Heckscher, Leonid Sheps, Dieter Bingemann, and F.Fleming Crim PP 8917-8925 TE Square water in an electric field AU M.Girardi and W.Figueiredo PP 8926-8932 TE Structure of nonuniform fluid mixtures: A self-consistent density-functional approach AU Chandra N.Patra and Swapan K.Ghosh PP 8933-8937
Surfaces, Interfaces, and Materials
TE Structure of electric double layers: A self-consistent weighted-density-functional approach AU Chandra N.Patra and Swapan K.Ghosh PP 8938-8943 TE Relaxation dynamics in photoexcited GaSe nanoparticles AU V.Chikan and D.F.Kelley PP 8944-8952 TE Radiation-induced damage in x-ray spectroscopy of CdS nanoclusters AU Herwig Doellefeld, Colm McGinley, Samir Almousalami, Thomas Moeller, Horst Weller, and Alexander Eychmueller PP 8953-8958 TE Hardness of metals from electron transfer reactions at electrode surfaces AU S.Harinipriya and M.V.Sangaranarayanan PP 8959-8965 TE Finite-size and surface effects on the glass transition of liquid toluene confined in cylindrical mesopores AU Denis Morineau, Yongde Xia, and Christiane Alba-Simionesco PP 8966-8972
Polymers, Biopolymers, and Complex Systems
TE Properties of polyelectrolyte chains from analysis of angular correlation functions AU Luigi Cannavacciuolo and Jan Skov Pedersen PP 8973-8982 TE The role of sidechain packing and native contact interactions in folding: Discontinuous molecular dynamics folding simulations of an all-atom Go-bar model of fragment B of Staphylococcal protein A AU Apichart Linhananta and Yaoqi Zhou PP 8983-8995 TE Line-narrowed fluorescence spectra of phenanthrene and perylene in polymers: Chromophore, polymer, and vibrational state dependence of coupling to matrix phonons AU Nina Verdal and Anne Myers Kelley PP 8996-9008 TE Phase diagram of dilute polyelectrolytes: Collapse and redissolution by association of counterions and co-ions AU Francisco J.Solis PP 9009-9015 TE Orientational ordering and disordering of a simple dipolar fluid under shear flow AU J.Liam McWhirter and G.N.Patey PP 9016-9027 TE Single chain elasticity and thermoelasticity of polyethylene AU John T.Titantah, Carlo Pierleoni, and Jean-Paul Ryckaert PP 9028-9036 TE Molecular weight distributions of polydisperse polymers in coexisting liquid phases AU R.Saurabh Shresth, R.Christopher McDonald, and Sandra C.Greer PP 9037-9049 TE Conformations of dendrimers in dilute solution AU Edward G.Timoshenko, Yuri A.Kuznetsov, and Ronan Connolly PP 9050-9062 TE Determination of critical length scales and the limit of metastability in phase separating polymer blends AU A.A.Lefebvre, J.H.Lee, N.P.Balsara, and C.Vaidyanathan PP 9063-9073 TE Fluctuation mediated phase separation in polymer blends near the limit of metastability AU A.A.Lefebvre, J.H.Lee, N.P.Balsara, and C.Vaidyanathan PP 9074-9083

TE Erratum: "Equation of state for thermodynamic properties of chain fluids near-to and far-from the vapor-liquid critical region" [J. Chem. Phys., v.111, 5964 (1999)] AU Jianwen Jiang and John M.Prausnitz PP 9084