Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory

Journal of Chemical Physics

Volumn 134, Issue 17, 2011, Pages

  Crdenas, Carlos ^a,b   Ayers, Paul W ^b   Cedillo, Andrés ^c  

^a UNIVERSITY OF CHILE   (Chile)

^b MCMASTER UNIVERSITY   (Canada)

^c DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATE FORMULAS; DEGENERATE STATE; DENSITY FUNCTIONALS; DIRAC DELTA FUNCTION; ELECTRON DENSITIES; EXTERNAL POTENTIAL; FRONTIER MOLECULAR ORBITALS; FUNCTIONAL DERIVATIVES; LOWER BOUNDS; NEAR-DEGENERATE; NUMBER OF ELECTRONS; ORBITALS; REACTIVITY INDICATORS; UPPER BOUND;

APPROXIMATION ALGORITHMS; DELTA FUNCTIONS; INDICATORS (CHEMICAL); MOLECULAR ORBITALS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 79957472114     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3585610     Document Type: Article

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