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Digitale Medien

Level set topology of the nuclear charge space and the electronic energy functional (1982)

Mezey, Paul G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 22 (1982), S. 101-114

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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: Electronic energy level set topologies in the abstract nuclear charge space Z of molecular systems are defined and analyzed. Two theorems, one on the general convexity of level sets in Z, another on homotopies of boundaries of level sets, induced by nuclear geometry variations in the nuclear configuration space R, are proven. The applications of the two theorems are illustrated by examples of various molecules and ions.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560220111

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