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Density of levels in vibrational spectra of molecules (1997)

Karwowski, Jacek ; Ventura, Oscar N. ; Bancewicz, Małgorzata

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 63 (1997), S. 835-842

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Details

ISSN: 0020-7608

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Density distribution of the discrete spectrum of a Hamiltonian which represents a system of N-coupled oscillators and, hence may describe molecular vibrations in the local mode approximation, is analyzed. The spectral density moments are expressed as linear combinations of products of coefficients which depend on the molecular topology (analogs of the propagation coefficients in the statistical theory of nuclear and atomic spectra) and of one-particle moments describing individual bonds and interactions between them. The dependence of the first three moments of the energy-level density on the structural parameters of the molecule is discussed. Detailed expressions for several special cases are derived. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 835-842, 1997

Materialart: Digitale Medien

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