Journal of Chemical Physics

Journal of Chemical Physics, Vol.105, No.24 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (77 articles)

10663 - 10671	Vibrational and Geometric Structures of Nb3C2 and Nb3C2+ from Pulsed-Field Ionization Zero Electron Kinetic-Energy Photoelectron-Spectra and Density-Functional Calculations Yang DS, Zgierski MZ, Berces A, Hackett PA, Roy PN, Martinez A, Carrington T, Salahub DR, Fournier R, Pang T, Chen CF
10672 - 10681	Nuclear-Magnetic-Resonance Polarization and Coherence Echoes in Static and Rotating Solids Tomaselli M, Hediger S, Suter D, Ernst RR
10682 - 10690	Vibrational Wave-Functions and Energy-Levels of Large Anharmonic Clusters - A Vibrational SCF Study of (Ar)(13) Jung JO, Gerber RB
10691 - 10695	Nonadiabatic Corrections to the Lowest EF (1)Sigma(G) and I-1-Pi(-)(G) Vibrational Levels of the Hydrogen-Molecule Wolniewicz L
10696 - 10705	Autodetachment Spectroscopy and Dynamics of Dipole Bound-States of Negative-Ions - (2)A(1)-B-2(1) Transitions of H2Ccc- Yokoyama K, Leach GW, Kim JB, Lineberger WC
10706 - 10718	Autodetachment Spectroscopy and Dynamics of Vibrationally Excited Dipole-Bound States of H2Ccc- Yokoyama K, Leach GW, Kim JB, Lineberger WC, Boldyrev AI, Gutowski M
10719 - 10724	Site-Selective Participator Decay of Core-Excited Butadiene Sorensen SL, Osborne SJ, Ausmees A, Kikas A, Correia N, Svensson S, Debrito AN, Persson P, Lunell S
10725 - 10733	Molecular-Beam Infrared-Spectroscopy of the Hcccn-Hcch and HCN-Hcccch Van-der-Waals Complexes Yang X, Pearson RZ, Lehmann KK, Scoles G
10734 - 10742	Size Dependence of the Photoabsorption Spectra of Ar-N(+), N=4-25 - A Solvation Effect on the Ar-3(+) Chromophore Ikegami T, Iwata S
10743 - 10754	Bending Dynamics from Acetylene Spectra - Normal, Local, and Precessional Modes Rose JP, Kellman ME
10755 - 10765	Vibrational-Relaxation Rates of a Polar Molecule in Polar Liquids Cho MH
10766 - 10775	Computer-Simulation Study of the Rayleigh Light-Scattering in the Isotropic-Phase of Pch5 Yakovenko SY, Muravski AA, Eikelschulte F, Geiger A
10776 - 10781	Nuclear-Quadrupole Resonance Line-Shape Study of the Orientationally Disordered Phase of P-Chloro Nitrobenzene Gonzalez CE, Pusiol DJ
10782 - 10787	Quantum-Mechanical Analysis of Photofragment Alignment Near Asymmetric Resonances Lee S
10788 - 10802	Vibrational-Relaxation and Geminate Recombination in the Femtosecond-Photodissociation of Triiodide in Solution Kuhne T, Vohringer P
10803 - 10811	Translational Spectroscopy Studies of the Photodissociation Dynamics of O-4(-) Sherwood CR, Hanold KA, Garner MC, Strong KM, Continetti RE
10812 - 10818	A Position-Dependent Friction Model for Solution Reactions in the High Friction Regime - Proton-Transfer in Triosephosphate Isomerase (Tim) Neria E, Karplus M
10819 - 10829	Tunneling Currents in Electron-Transfer Reaction in Proteins .2. Calculation of Electronic Superexchange Matrix Element and Tunneling Currents Using Nonorthogonal Basis-Sets Stuchebrukhov AA
10830 - 10837	Transitions in 2-Dimensional Patterns in a Ferrocyanide-Iodate-Sulfite Reaction Li G, Qi OY, Swinney HL
10838 - 10848	Study on Regularity of Barrier Recrossing Motion Komatsuzaki T, Nagaoka M
10849 - 10859	Quasi-Periodicity in a Detailed Model of the Peroxidase-Oxidase Reaction Bronnikova TV, Schaffer WM, Olsen LF
10860 - 10867	Competition Effects in Steady-State Diffusion-Limited Reactions - Renormalization-Group Approach Traytak SD
10868 - 10873	Classical-Studies of Shock Wave-Induced Desorption for Model Adsorbates Dzegilenko FN, Uzer T, Herbst E
10874 - 10889	Theory of Ultrafast Laser Control of Isomerization-Reactions in an Environment - Picosecond Cope Rearrangement of Substituted Semibullvalenes Korolkov MV, Manz J, Paramonov GK
10890 - 10895	Thermally Activated Traversal of an Energy Barrier of Arbitrary Shape Berezhkovskii AM, Talkner P, Emmerich J, Zitserman VY
10896 - 10904	Energy Migration and Rotational Motion Within Bichromophoric Molecules .2. A Derivation of the Fluorescence Anisotropy Johansson LB, Edman P, Westlund PO
10905 - 10910	Slow Passage Through a Supercritical Hopf-Bifurcation - Time-Delayed Response in the Belousov-Zhabotinsky Reaction in a Batch Reactor Strizhak P, Menzinger M
10911 - 10918	A Simple-Model of the HNCO ((1)A’) Excited-State Potential-Energy Surface and a Classical Trajectory Analysis of the Vibrationally Directed Bond-Selected Photodissociation Brown SS, Cheatum CM, Fitzwater DA, Crim FF
10919 - 10924	Potential-Energy Surfaces and Reactive Dynamics of Zn(P-3) with H-2 Salazar MR, Simons J
10925 - 10933	Kinetics of the A+b-)0 Reaction Under Steady and Turbulent Flows Reigada R, Sagues F, Sokolov IM, Sancho JM, Blumen A
10934 - 10943	Collinear (He,Hd+) and (He,Dh+) Collisions - Transition-State Resonances and Dynamics by Time-Dependent Quantal Wave-Packet Approach Mahapatra S, Sathyamurthy N
10944 - 10953	Intermolecular Potential Effects in Trajectory Calculations of Collisions Between Large Highly Excited Molecules and Noble-Gases Lenzer T, Luther K
10954 - 10968	Long-Range, Collision-Induced Hyperpolarizabilities of Atoms or Centrosymmetric Linear-Molecules - Theory and Numerical Results for Pairs Containing H or He Li XP, Hunt KL, Pipin J, Bishop DM
10969 - 10982	Stationary-Points on the Lowest Doublet and Quartet Hypersurfaces of the N-3 Radical - A Comparison of Molecular-Orbital and Density-Functional Approaches Wasilewski J
10983 - 10998	Gaussian-Basis Density-Functional Theory for Systems Periodic in 2 or 3 Dimensions - Energy and Forces Jaffe JE, Hess AC
10999 - 11006	An Ab-Initio Analytical Potential-Energy Surface for the O(P-3)+cs(X(1)Sigma(+))-)Co(X(1)Sigma(+))+s(P-3) Reaction Useful for Kinetic and Dynamical Studies Gonzalez M, Hijazo J, Novoa JJ, Sayos R
11007 - 11019	Proton-Transfer in the Ground and Lowest Excited-States of Malonaldehyde - A Comparative Density-Functional and Post-Hartree-Fock Study Barone V, Adamo C
11020 - 11023	Equilibrium Structure and Bonding of Small Iron-Carbon Clusters Nash BK, Rao BK, Jena P
11024 - 11031	How Does Basis-Set Superposition Error Change the Potential Surfaces for Hydrogen-Bonded Dimers Simon S, Duran M, Dannenberg JJ
11032 - 11041	Local State Spectrum of End Substituted Polyenes Malysheva LI, Onipko AI
11042 - 11050	Amino-Groups in Nucleic-Acid Bases, Aniline, Aminopyridines, and Aminotriazine Are Nonplanar - Results of Correlated Ab-Initio Quantum-Chemical Calculations and Anharmonic Analysis of the Aniline Inversion Motion Bludsky O, Sponer J, Leszczynski J, Spirko V, Hobza P
11051 - 11059	Rovibrationally Averaged Nuclear Magnetic Shielding Tensors Calculated at the Coupled-Cluster Level Sundholm D, Gauss J, Schafer A
11060 - 11067	Development and Validation of Reliable Quantum-Mechanical Approaches for the Study of Free-Radicals in Solution Rega N, Cossi M, Barone V
11068 - 11074	Molecular Quadrupole-Moment Function of Ammonia Piecuch P, Spirko V, Paldus J
11075 - 11080	Evolution of the Electronic-Structure of Cyclic Polythiophene upon Bipolaron Doping Kundu K, Giri D
11081 - 11090	The Effective Fragment Model for Solvation - Internal-Rotation in Formamide Chen W, Gordon MS
11091 - 11099	Binding-Energy of the Ring Form of (H2O)(6) - Comparison of the Predictions of Conventional and Localized-Orbital Mp2 Calculations Pedulla JM, Vila F, Jordan KD
11100 - 11107	Geometry Optimization of Atomic Microclusters Using Inverse-Power Distance Coordinates Baker J, Pulay P
11108 - 11133	Core-Valence Doubly Ionized States - General-Aspects, Examples, Production Mechanisms Schulte HD, Cederbaum LS, Tarantelli F
11134 - 11142	A Parity Function for Studying the Molecular Electronic-Structure Schmider H
11143 - 11146	Absence of Quantum-Mechanical Effects on the Mobility of Argon Ions in Helium Gas at 4.35 K Viehland LA, Hurly JJ
11147 - 11174	Statistical-Mechanics of Microemulsions - Droplet Phases and Macroscopic Interfaces Palmer KM, Morse DC
11175 - 11182	Viscosity of Isotropic Hard Particle Fluids Allen MP, Camp PJ, Mason CP, Evans GT, Masters AJ
11183 - 11189	Profile Unbiased Thermostat with Dynamical Streaming Velocities Bagchi K, Balasubramanian S, Mundy CJ, Klein ML
11190 - 11195	Shear Viscosity of Polar Fluids - Molecular-Dynamics Calculations of Water Balasubramanian S, Mundy CJ, Klein ML
11196 - 11198	London Equation of State for Quantum Hard Disks Solis MA
11199 - 11208	A Monte-Carlo Study of Methanol Clusters (CH3OH)(N), N=5-256 Wright D, Elshall MS
11209 - 11219	Interionic Interactions and Fast-Ion Conduction in CaF2 Wilson NT, Wilson M, Madden PA, Pyper NC
11220 - 11225	Thermodynamic Length, Time, Speed, and Optimum Path to Minimize Entropy Production Diosi L, Kulacsy K, Lukacs B, Racz A
11226 - 11236	Vibrational-Relaxation and Energy Localization in Polyatomics - Effects of High-Order Resonances on Flow-Rates and the Quantum Ergodicity Transition Leitner DM, Wolynes PG
11237 - 11245	Absence of High-Density Consolute Point in Nematic Hard Rod Mixtures Vanroij R, Mulder B
11246 - 11260	Cumulant Expansion of the Free-Energy - Application to Free-Energy Derivatives and Component Analysis Archontis G, Karplus M
11261 - 11267	Moller-Plesset Perturbation-Theory Applied to Vibrational Problems Norris LS, Ratner MA, Roitberg AE, Gerber RB
11268 - 11275	Dynamics of Coarse-Grained Helical Wormlike Chains .2. Eigenvalue Problems Yoshizaki T, Osa M, Yamakawa H
11276 - 11284	Kinetics in a Globally Connected, Correlated Random Energy-Model Wang J, Saven JG, Wolynes PG
11285 - 11296	2-Dimensional Proton Magnetization-Exchange NMR-Spectroscopy in Cross-Linked Elastomers Demco DE, Hafner S, Fulber C, Graf R, Spiess HW
11297 - 11304	Quasi-Elastic Helium Atom Scattering Measurements of Microscopic Diffusion of Co on the Ni(110) Surface Bertino MF, Hofmann F, Steinhogl W, Toennies JP
11305 - 11312	Realistic Molecular Distortions and Strong Substrate Buckling Induced by the Chemisorption of Benzene on Ni(111) Held G, Bessent MP, Titmuss S, King DA
11313 - 11318	Direct Dissociative Chemisorption of Propane on Ir(110) Kelly D, Weinberg WH
11319 - 11325	Kinetics and Structure of Irreversibly Adsorbed Polymer Layers Jia LC, Lai PY
11326 - 11334	Electrical-Properties of Semiconducting (1-X)(90V(2)O(5)-10P(2)O(5))+xbatio(3) Glass and Glass-Ceramics Sadhukhan M, Modak DK, Chaudhuri BK
11335 - 11346	Stretch-Collapse Transition of Polyelectrolyte Brushes in a Poor Solvent Vongoeler F, Muthukumar M
11347 - 11356	Mixed Quantum-Classical Simulation of the Photolysis of HCl on MgO(001) Hintenender M, Rebentrost F, Kosloff R, Gerber RB
11357 - 11359	Highly Vibrationally Excited (C2H2)-C-12 in the X(1)Sigma(+)(G) State - Complementarity of Absorption and Dispersed Fluorescence-Spectra Temsamani MA, Herman M, Solina SA, Obrien JP, Field RW
11360 - 11363	Gentle Recoil Synthesis of Free-Radical Clusters via Unimolecular Photolysis of Closed-Shell Complexes Mackenzie SR, Votava O, Fair JR, Nesbitt DJ
11364 - 11365	Correlation of Kauzman Temperature with Odd-Even Effect in N-Alkanes Kishore K, Bharat S, Kannan S
11366 - 11367	Infrared-Spectrum and Theoretical-Study of the Dinitrogen Pentoxide Molecule (N2O5) in Solid Argon - Comment Zhun I, Zhou X, Liu RF