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  • Atomic, Molecular and Optical Physics  (4)
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  • 1
    Digitale Medien
    Digitale Medien
    Geometry of ammonia molecule in the lowest triplet state estimated theoretically (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 261-264 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The geometrical parameters of the ammonia molecule in the lowest-lying triplet state have been estimated by means of the SCF method and by making an extrapolation to take into account electron correlation effects. The planar configuration has been obtained as the most probable geometrical arrangement (3 A2″).
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560160207
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  • 2
    Digitale Medien
    Digitale Medien
    Ab initio calculations including electron correlation for the minimum energy path of the (1A1) CH2+(1Σg+)H2→ (1A1) CH4 insertion reaction (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 277-292 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio calculations on the SCF level and with the inclusion of valence shell electron correlation in the IEPA-PNO (independent electron pair approximation with pair natural orbitals), the PNO-CI (pair-natural-orbital configuration interaction) and the CEPA-PNO (coupled electron pair approximation with pair natural orbitals) schemes with Gaussian lobe functions of “double zeta quality” have been performed for the minimum energy path of the insertion of singlet (1A1) methylene to the (1Σg+)H2 molecule to yield methane. The energy was minimized on the SCF level to all geometrical parameters for various values of the “approximate” reaction coordinate. The energy along the reaction path decreases monotonically without a barrier and the curves representing the total energy of the system as a function of approximate reaction coordinates obtained at different levels of approximations have the same shape. From the physical point of view three phases of the reaction can be distinguished (chemically two steps) with different geometrical arrangements and different internal geometries of the partners.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560160210
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  • 3
    Digitale Medien
    Digitale Medien
    Many-Electron, multicenter integrals in superposition of correlated configurations method. I. one- and two-electron integrals (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 641-651 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The calculations by means of the superposition of correlated configurations method (Hylleraas-CI), that is, the combination of configuration interaction with the Hylleraas-type correlation factors, needs the effective evaluation of some nontrivial integrals. This series of papers gives the formulas for all types of integrals needed for molecular calculations when Gaussian lobe functions are used as a basis set. The formulas for two-electron integrals are given in the present paper. The preliminary results for two-electron systems are presented.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270602
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  • 4
    Digitale Medien
    Digitale Medien
    Theoretical investigation of the Na+ + H2 system. I. Ab initio calculations including electron correlations of potential energy hypersurface (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 297-309 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An ab initio investigation of the potential energy hypersurfaces of the Na+/H2 system is presented. The calculations have been performed on SCF level and with the inclusion of correlation effects by means of the CEPA-PNO, IEPA-PNO, and PNO-CI methods. The basis set consists of gaussian lobes (12s, 8p, d) on Na and (8s, p) on H. The distance of the Na nucleus to the midpoint of H2 was varied between 0.0 and 10 bohrs, whereas the region of H—H distances considered was 0.5 to 10 bohrs. The angular dependence of the hypersurface was investigated as well. The system Na+/H2 has an absolute energy minimum for C2v geometry at R equal approximately 5.0 bohrs and rHH = 1.40 bohrs.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560280211
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