Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3236845
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Funding
- National Natural Science Foundation of China [20873010, 20673012, 20720102038]
- Major State Basic Research Development Programs [2007CB815206]
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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((2)P(3/2)) and X*((2)P(1/2)) (X = Br, I) states were clarified. (C) 2009 American Institute of Physics. [doi:10.1063/1.3236845]
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