An ab initio study of the structures and energetics of the planar ground and 90°-twisted excited states of substituted ethylenes

International Journal of Quantum Chemistry

Volumn 82, Issue 5, 2001, Pages 242-254

  El Taher, S ^a,c   Hilal, R H ^a   Albright, T A ^b  

^a CAIRO UNIVERSITY   (Egypt)

^b University of Houston   (United States)

^c IMAM ABDULRAHMAN BIN FAISAL UNIVERSITY   (Saudi Arabia)

Author keywords

90 twisted excited states; Pyramidalization; S1 T1 splittings; Substituent effect; Zwitterionic nature

Indexed keywords

CALCULATIONS; ESTIMATION; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OPTIMIZATION; ORGANIC COMPOUNDS; PERTURBATION TECHNIQUES; PHASE EQUILIBRIA; SUBSTITUTION REACTIONS;

EXCITED STATE; HARTREE-FOCK LEVEL; SUBSTITUTED ETHYLENES;

GROUND STATE;

EID: 0035917530     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.1026     Document Type: Article

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