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

✍ Scribed by Paul G. Mezey

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
549 KB
Volume
22
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

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