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  • 1985-1989  (3)
  • 1
    Digitale Medien
    Digitale Medien
    Generalized statistical approach to the study of interatomic interactions (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 267-275 
    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: We present a simple model for calculating the interatomic interaction energies in the electron gas approximation. We use a generalization of the supermolecular electronic density which includes a density overlap term. We present numerical calculations for the He-He interaction as an illustration of the method.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560350203
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Matrix elements for the Morse potential using ladder operators (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 243-249 
    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 algebra of the two-dimensional harmonic oscillator is exploited to obtain matrix elements between eigenstates of the Morse potential. This follows after mapping the latter into the radial equation of the former problem by means of a change of variable and the use of the angular variable as a dummy variable.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560310205
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    The effect of penetration on the multipole and multistreak expansions of molecular electrostatic potentials (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 749-764 
    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: We have separated the electrostatic potential of a molecule into two parts: an atomic-like part, which is expanded in spherical harmonics around each nucleus, plus an overlap part, expanded in ellipsoidal harmonics around each pair of nuclei. Neglect of the penetration effect in these expansions yields a superposition of point and line multipoles. We have studied the penetration effect for the case of the hydrogen molecules and suggest an approximation for the elliptical penetration effect as a screening factor in the electrostatic potential.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560360607
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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