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  • Atomic, Molecular and Optical Physics  (4)
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  • 1
    Electronic Resource
    Electronic Resource
    Investigation of the correlation energy component of the intermolecular interaction energy (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 43-50 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Supermolecular model of the intermolecular interaction energy is studied. The correlation energy components are calculated by using the many-body perturbation theory (MBPT) in the canonical representation as well as in the localized one. The components of the corrections of the different order are analyzed individually. The effects of the localization procedure and the basis set are also investigated. An H2O trimer is used to study the two- and three-body components of the interaction energy. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480808
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Application of the localized representation for studying interaction energies (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 775-780 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It has already been shown that the use of the localized many-body perturbation theory (LMBPT) makes its possible to calculate the interaction energy at the correlated level in a straightfoward way. In this article, we show that the correlated part of the interaction energy, furthermore, can simply be decomposed into dispersion and charge-transfer contributions using the LMBPT scheme. The CH2O + NH3 model system was chosen for the above study. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    Localized orbitals for the description of molecular interaction (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 665-673 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The intermolecular interaction between the molecules CH2O and NH3 was investigated by the supermolecule method. The interaction energies were first calculated at the ab initio SCF level, and the electron correlation was included via second-order Møller-Plesset perturbation theory (MP2). The basis set superposition error (BSSE) was taken into account by the counter-poise (CP) method. The occupied and the virtual canonical molecular orbitals (CMOS) of the supermolecule were separately localized by the Boys' procedure. The correlation correction was calculated by the many-body perturbation theory (MBPT) in the localized representation. Contributions of the third- and fourth-order localized diagrams were added to those of the second-order canonical diagram. This procedure gives a correction nearly equivalent to that of MP2. The possibility to separate LMO contributions responsible for the dispersion interaction was investigated.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380508
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten-electron hydrides (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 665-683 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio double-zeta quality molecular orbital calculations have been carried out on an extensive series of ten-electron hydrides. The Edmiston-Ruedenberg energy-localized molecular orbitals were calculated and the total molecular and localized orbital densities analyzed in terms of dipole moments, contour plots, and a simplified model for the orbital density involving analysis of the first and second moments. The simplified moment analysis model may be easily visualized in terms of threedimensional geometric objects, spheres, and ellipsoids. The model summarizes the information on the effective functional distribution inherent in the more detailed orbital contour plots in a clear and concise manner.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110410
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    Paper (German National Licenses)
    Fulltext
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