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Digitale Medien

The evaluation of moments for polycyclic hydrocarbons (1986)

Hall, George G.

Springer

Theoretical chemistry accounts 70 (1986), S. 323-332

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ISSN: 1432-2234

Schlagwort(e): graph theory ; Graphical invariants ; Moments ; Hüackel theory

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The evaluation of some moments of the energy in the Hückel theory of conjugated molecules is considered. It is shown that, for molecules consisting entirely of hexagons, the moments μ 4 and μ 6 can be expressed in terms of four graphical invariants. Partial results are given for other molecules. Since the total energy can be expressed as a series of moments the implications for the energy are discussed. In this discussion two other invariants play a major role. The conclusion is suggested that an analysis of moments in terms of graphical invariants should be of prime importance in understanding these molecules.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00540026

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