Role of electronic curve crossing of benzene S1 state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study

International Journal of Quantum Chemistry

Volumn 109, Issue 9, 2009, Pages 1962-1974

  Devarajan, Ajitha ^a   Gaenko, Alexander ^a   Lindh, Roland ^a   Malmqvist, Per Åke ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

Ab initio; C6F5I; DHH; Electric curve crossing; Iodobenzene; Multireference; Photodissociation dynamics; RASSI SO; Relativistic; Spin orbit, MS CASPT2

Indexed keywords

AB INITIO; C6F5I; DHH; ELECTRIC CURVE CROSSING; IODOBENZENE; MULTIREFERENCE; PHOTODISSOCIATION DYNAMICS; RASSI-SO; RELATIVISTIC; SPIN-ORBIT, MS-CASPT2;

ALKYLATION; BENZENE; CROSSINGS (PIPE AND CABLE); DYNAMICS; FLUORINATION; FLUORINE; HALOGENATION; ORBITS; PERTURBATION TECHNIQUES; PHOTODISSOCIATION; PHOTOLYSIS; POTENTIAL ENERGY;

SPIN DYNAMICS;

EID: 67649842077     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22033     Document Type: Article

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