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An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene.
- Source :
-
Journal of Chemical Physics . 9/28/2009, Vol. 131 Issue 12, p124304. 7p. 1 Diagram, 5 Charts, 2 Graphs. - Publication Year :
- 2009
-
Abstract
- In concert with the latest experiment of velocity imaging technique [X. P. Zhang et al., ChemPhysChem 9, 1130 (2008)], quantum chemical calculations with relativistic effect were performed on the photodissociation of bromobenzene (BrPh) and iodobenzene (IPh) at 266 nm. The method of multistate second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction was employed to calculate the potential energy curves for the ground and low-lying excited states of BrPh and IPh along their photodissociation reaction coordinates. The dissociation mechanisms with products of X(2P3/2) and X*(2P1/2) (X=Br,I) states were clarified. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 131
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 44387932
- Full Text :
- https://doi.org/10.1063/1.3236845