Selectivity of the α and β bond fissions for bromoacetyl chloride upon n→π* excitation: A combined complete-active-space self-consistent field and multireference configuration interaction study

Journal of Chemical Physics

Volumn 117, Issue 19, 2002, Pages 8745-8753

  Ding, Wan Jian ^a   Fang, Wei Hai ^a   Liu, Ruo Zhuang ^a   Fang, De Cai ^a  

^a BEIJING NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULAR DYNAMICS; PHOTODISSOCIATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; RELAXATION PROCESSES; SURFACES;

BOND CLEAVAGES; BOND FISSIONS; BROMOACETYL CHLORIDE; INTRAMOLECULAR ENERGY RELAXATION; POTENTIAL ENERGY SURFACES;

BROMINE COMPOUNDS;

EID: 0037113233     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1515318     Document Type: Article

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