Perturbative perspectives on the chemical reaction prediction problem

International Journal of Quantum Chemistry

Volumn 101, Issue 5, 2005, Pages 520-534

  Ayers, Paul W ^a   Anderson, James S M ^a   Bartolotti, Libero J ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b EAST CAROLINA UNIVERSITY   (United States)

Author keywords

Chemical reactivity; Conceptual density functional theory; Fukui function; Leaving groups; Reactivity indicators

Indexed keywords

ACTIVATION ENERGY; CHEMICAL REACTIONS; ELECTRONS; MATHEMATICAL MODELS; MOLECULES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CHEMICAL REACTIVITY; CONCEPTUAL DENSITY FUNCTIONAL THEORY; FUKUI FUNCTION; LEAVING GROUPS; REACTIVITY INDICATORS;

PERTURBATION TECHNIQUES;

EID: 13844266963     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20307     Document Type: Conference Paper

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