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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 157-173 
    ISSN: 0020-7608
    Keywords: electron correlations ; charge fluctuations ; correlation strength ; chemical bonds ; first-row homonuclear diatomic molecules ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We investigate, by means of ab initio calculations, the strength of electron correlations within covalent bonds: the first-row homonuclear diatomics serve as test cases. As an appropriate measure of the correlation strength, we introduce the reduction of the mean-square deviations of the electronic charges in localized orbitals forming a bond. A recently developed population analysis in terms of local operators derived from localized molecular orbitals is thereby used. The correlation-strength parameter depends only weakly on dynamical correlations as test calculations demonstrate. Therefore, the full-valence complete active space self-consistent field (CASSCF) approximation is applied in order to study the changes in the correlation strength with changing bond length for different types of bonds. A number of simple rules emerge from this discussion. In addition, we show that charge fluctuations are not only a reliable measure of intrabond correlation effects, but also can be used to monitor intraatomic quasi-degeneracy effects as well as the interdependence within multiple bonds.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 157-173, 1998
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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