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Level set topology of the nuclear charge space and the electronic energy functional
Author(s) -
Mezey Paul G.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220111
Subject(s) - convexity , topology (electrical circuits) , space (punctuation) , charge (physics) , set (abstract data type) , energy (signal processing) , physics , theoretical physics , mathematics , computer science , quantum mechanics , combinatorics , financial economics , economics , programming language , operating system
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.