Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals

Journal of Chemical Physics

Volumn 126, Issue 22, 2007, Pages

  Ayers, Paul W ^a   De Proft, Frank ^b   Borgoo, Alex ^b   Geerlings, Paul ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BERYLLIUM; FORMALDEHYDE; FUNCTIONS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES;

ELECTRON NUMBER; FUKUI FUNCTIONS; KOHN-SHAM ORBITAL ENERGIES; MOLECULAR EXTERNAL POTENTIAL;

ELECTRONIC STRUCTURE;

EID: 34250768258     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2736697     Document Type: Article

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