Computation of molecular Hartree–Fock Wigner intracules (English)
National licence
- New search for: Besley, Nicholas A.
- New search for: O’Neill, Darragh P.
- New search for: Gill, Peter M. W.
- New search for: Besley, Nicholas A.
- New search for: O’Neill, Darragh P.
- New search for: Gill, Peter M. W.
In:
The Journal of Chemical Physics
;
118
, 5
;
2033-2038
;
2003
- Article (Journal) / Electronic Resource
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Title:Computation of molecular Hartree–Fock Wigner intracules
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Contributors:
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Published in:The Journal of Chemical Physics ; 118, 5 ; 2033-2038
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Publisher:
- New search for: American Institute of Physics
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Publication date:2003-02-01
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 118, Issue 5
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 2021
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Controlling molecular ground-state dissociation by optimizing vibrational ladder climbingWitte, T. / Hornung, T. / Windhorn, L. / Proch, D. / de Vivie-Riedle, R. / Motzkus, M. / Kompa, K. L. et al. | 2003
- 2025
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A concerted variational strategy for investigating rare eventsPasserone, Daniele / Ceccarelli, Matteo / Parrinello, Michele et al. | 2003
- 2033
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Computation of molecular Hartree–Fock Wigner intraculesBesley, Nicholas A. / O’Neill, Darragh P. / Gill, Peter M. W. et al. | 2003
- 2039
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Continuum description of solvent dielectrics in molecular-dynamics simulations of proteinsEgwolf, Bernhard / Tavan, Paul et al. | 2003
- 2057
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A new concise expression for the free energy of a reaction coordinateSchlitter, Ju¨rgen / Kla¨hn, Marco et al. | 2003
- 2061
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Locally coupled coherent states and Herman–Kluk dynamicsChild, M. S. / Shalashilin, D. V. et al. | 2003
- 2072
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Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densitiesWesolowski, Tomasz A. / Tran, Fabien et al. | 2003
- 2081
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Equivalent core model: Extended theory and applicationsKryzhevoi, Nikolai V. / Dobrodey, Nickolay V. / Cederbaum, Lorenz S. et al. | 2003
- 2092
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Time-dependent interplay between electron emission and fragmentation in the interatomic Coulombic decayScheit, S. / Cederbaum, L. S. / Meyer, H.-D. et al. | 2003
- 2108
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Photoelectron spectroscopy of Tin− clusters (n=1–130)Liu, Shu-Rong / Zhai, Hua-Jin / Castro, Miguel / Wang, Lai-Sheng et al. | 2003
- 2116
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Structural and electronic properties of small titanium clusters: A density functional theory and anion photoelectron spectroscopy studyCastro, Miguel / Liu, Shu-Rong / Zhai, Hua-Jin / Wang, Lai-Sheng et al. | 2003
- 2124
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Spectroscopically determined potential energy surface of H216O up to 25&hthinsp;000 cm−1Shirin, Sergei V. / Polyansky, Oleg L. / Zobov, Nikolai F. / Barletta, Paolo / Tennyson, Jonathan et al. | 2003
- 2130
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The reaction HCl++CF4→HCF4++Cl: Implications for the heat of formation of CF3+Ferguson, Eldon E. / Miller, Thomas M. / Viggiano, A. A. et al. | 2003
- 2135
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Semiclassical calculation of thermal rate constants in full Cartesian space: The benchmark reaction D+H2→DH+HYamamoto, Takeshi / Miller, William H. et al. | 2003
- 2153
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Absolute total and partial cross sections for the electron impact ionization of diborane (B2H6)Basner, R. / Schmidt, M. / Becker, K. et al. | 2003
- 2159
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Bond-forming reactions of dications: Production of ArO+ and ArO2+ in the reaction of Ar2+ with O2Ascenzi, Daniela / Franceschi, Pietro / Tosi, Paolo / Bassi, Davide / Kaczorowska, Malgorzata / Harvey, Jeremy N. et al. | 2003
- 2164
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Oxygen isotopic fractionation during UV and visible light photodissociation of ozoneChakraborty, Subrata / Bhattacharya, S. K. et al. | 2003
- 2173
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The excited electronic state of the silver–ammonia complexMiyawaki, Jun / Sugawara, Ko-ichi et al. | 2003
- 2180
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Ferromagnetic spin coupling in the manganese trimer ion evidenced by photodissociation spectroscopyTerasaki, Akira / Briere, Tina M. / Kulawik, Maria / Minemoto, Shinichirou / Tono, Kensuke / Matsushita, Akira / Kondow, Tamotsu et al. | 2003
- 2186
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Quantal study of the exchange reaction for N+N2 using an ab initio potential energy surfaceWang, Dunyou / Stallcop, James R. / Huo, Winifred M. / Dateo, Christopher E. / Schwenke, David W. / Partridge, Harry et al. | 2003
- 2190
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Optical spectroscopy of jet-cooled NiSiLindholm, Ned F. / Brugh, Dale J. / Rothschopf, Gretchen K. / Sickafoose, Shane M. / Morse, Michael D. et al. | 2003
- 2197
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Hydrogen molecular ion and molecule in two dimensionsPatil, S. H. et al. | 2003
- 2206
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Inelastic collision cross sections of CH(X2P) with He(1S) on new ab initio surfacesAbdallah, D.Ben et al. | 2003
- 2206
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Inelastic collision cross sections of CH(X&hthinsp;2Π) with He(1S) on new ab initio surfacesBen Abdallah, D. / Jaidane, N. / Ben Lakhdar, Z. / Spielfiedel, A. / Feautrier, N. et al. | 2003
- 2214
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The asymmetric dimer N2–O2: Characterization of the potential energy surface and quantum mechanical calculation of rotovibrational levelsAquilanti, V. / Bartolomei, M. / Carmona-Novillo, E. / Pirani, F. et al. | 2003
- 2223
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Decay dynamics of the vibrationally activated OH–CO reactant complexPond, Bethany V. / Lester, Marsha I. et al. | 2003
- 2235
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Characterization of the X@62A1 (0,0,0) ground vibronic state of CH2+ by pulsed-field-ionization zero-kinetic-energy photoelectron spectroscopyWillitsch, S. et al. | 2003
- 2235
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Characterization of the X˜&hthinsp;2A1 (0,0,0) ground vibronic state of CH2+ by pulsed-field-ionization zero-kinetic-energy photoelectron spectroscopyWillitsch, S. / Merkt, F. et al. | 2003
- 2242
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A monomers-in-dimers model for carboxylic acid dimersEmmeluth, Corinna / Suhm, Martin A. / Luckhaus, David et al. | 2003
- 2256
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Quantification of order in the Lennard-Jones systemErrington, Jeffrey R. / Debenedetti, Pablo G. / Torquato, Salvatore et al. | 2003
- 2264
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Thermodynamically consistent equation of state of hard sphere fluidsEu, Byung Chan / Ohr, Young Gie et al. | 2003
- 2270
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Orientational relaxation and vibrational excitation transfer in methanol–carbon tetrachloride solutionsGaffney, K. J. / Piletic, I. R. / Fayer, M. D. et al. | 2003
- 2279
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Solute-structure dependence of solvation dynamics studied by reference interaction-site model theoryNishiyama, Katsura / Hirata, Fumio / Okada, Tadashi et al. | 2003
- 2286
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Association in a four-coordinated, water-like fluidPeery, Travis B. / Evans, Glenn T. et al. | 2003
- 2301
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Determination of the conditional association constants from the sound velocity data in binary liquid mixturesGlin´ski, Jacek et al. | 2003
- 2308
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The cohesive energetics of solid cesium chloridePyper, N. C. et al. | 2003
- 2325
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13C–1H dipolar-driven 13C–13C recoupling without 13C rf irradiation in nuclear magnetic resonance of rotating solidsTakegoshi, K. / Nakamura, Shinji / Terao, Takehiko et al. | 2003
- 2342
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Quasisaddles of liquids: Computational study of a bulk Lennard-Jones systemShah, Pooja / Chakravarty, Charusita et al. | 2003
- 2349
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Mechanism of linear and nonlinear optical effects of KDP and urea crystalsLin, Zheshuai / Wang, Zhizhong / Chen, Chungtian / Lee, Ming-Hsien et al. | 2003
- 2357
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Eley–Rideal reactions of H atoms with Cl adsorbed on Au(111): Quantum and quasiclassical studiesQuattrucci, Joseph G. / Jackson, Bret / Lemoine, Didier et al. | 2003
- 2367
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Diffusion-controlled reactions with a binding site hidden in a channelDagdug, Leonardo / Berezhkovskii, Alexander / Bezrukov, Sergey M. / Weiss, George H. et al. | 2003
- 2374
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Solution effects and the order of the helix–coil transition in polyalaninePeng, Yong / Hansmann, Ulrich H. E. / Alves, Nelson A. et al. | 2003
- 2381
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Non-Gaussian dynamics from a simulation of a short peptide: Loop closure rates and effective diffusion coefficientsPortman, John J. et al. | 2003
- 2392
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An effective-colloid pair potential for Lennard-Jones colloid–polymer mixturesGuzma´n, Orlando / de Pablo, Juan J. et al. | 2003
- 2398
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Dynamics of deterministic fractal polymer networks: Hydrodynamic interactions and the absence of scalingJurjiu, A. / Koslowski, Th. / Blumen, A. et al. | 2003
- 2405
-
Atomic scale fractal dimensionality in proteinsMedini, Duccio / Widom, Allan et al. | 2003
- 2411
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Chain orientation and slow dynamics in elastomers by mixed magic-Hahn echo decaysFechete, R. / Demco, D. E. / Blu¨mich, B. et al. | 2003
- 2422
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Macroscopic dynamics of ferronematicsJarkova, E. / Pleiner, H. / Mu¨ller, H.-W. / Brand, H. R. et al. | 2003
- 2431
-
A density-functional theory for polymer liquids based on the interaction site modelSumi, Tomonari / Hirata, Fumio et al. | 2003
- 2443
-
Optical four wave mixing spectroscopy for multilevel systems coupled to multimode Brownian oscillatorsSung, Jaeyoung / Silbey, Robert J. et al. | 2003
- 2446
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Erratum: “Theory of solutions in the energy representation. II. Functional for the chemical potential” [J. Chem. Phys. 117, 3605 (2002)]Matubayasi, Nobuyuki / Nakahara, Masaru et al. | 2003