Transcription of the results of quantum chemical calculations in terms of .the classical notion of molecular structures: The cases of some small carbonyls in the ground and excited states

Proceedings of the Indian Academy of Sciences: Chemical Sciences

Volumn 109, Issue 1, 1997, Pages 61-70

  Medhp, C ^a,b   Bhattacharyya, S P ^a  

^a GAUHATI UNIVERSITY   (India)

^b DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

INDO orthogonal gradient method; MC SCF framework; Specific structural description

Indexed keywords

ATOMS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; MOLECULES; PHOTOCHEMICAL REACTIONS; QUANTUM THEORY;

CARBONYLS; INCOMPLETE NEGLECT OF DIFFERENTIAL OVERLAP ORTHOGONAL GRADIENT METHOD; MULTICONFIGURATION SELF CONSISTENT FIELD (MC SCF) FRAMEWORK; QUANTUM CHEMICAL VALENCE PARAMETERS;

MOLECULAR STRUCTURE;

EID: 0031072848     PISSN: 02534134     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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