A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 1 1Bu(V) state revisited

Theoretical Chemistry Accounts

Volumn 112, Issue 1, 2004, Pages 16-26

  Dallos, Michal ^a   Lischka, Hans ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

Ab initio multireference calculations; Multireference configuration interaction with singles and doubles and multireference averaged quadratic coupled cluster; Rydberg and valence states; Valence character of the 11Bu state

Indexed keywords

1,3 BUTADIENE; SINGLET OXYGEN;

AB INITIO CALCULATION; ARTICLE; CALCULATION; ENERGY ABSORPTION; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PHOTOCHEMISTRY;

EID: 2442575766     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0557-9     Document Type: Article

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