A theoretical study of the solvent shift to the n → π* transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation

Molecular Physics

Volumn 104, Issue 19, 2006, Pages 3087-3099

  Öhrn, Anders ^a   Karlström, Gunnar ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATICS; FORMALDEHYDE; GROUND STATE; MATHEMATICAL MODELS; POLARIZATION; QUANTUM THEORY;

COMPLETE ACTIVE SPACE STATE INTERACTION (CASSI); PAULI PRINCIPLE; SOLVENT DENSITY DISTRIBUTIONS; WAVE FUNCTION;

ORGANIC SOLVENTS;

EID: 33750593551     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970600965629     Document Type: Article

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