期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3565445
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资金
- National Natural Science Foundation of China [21073017, 20873010, 20720102038]
- Major State Basic Research Development Programs [2011CB808500, 2007CB815206]
- Fundamental Research Funds for the Central Universities
- Natural Science Foundation of Shandong Province [ZR2009BQ006]
- Inland Visiting Scholar Program for Outstanding Young Teachers in Higher Education Institutions of Shandong Province
Quantum chemical calculations with relativistic effects were performed on the photodissociation of o-, m-, and p-bromofluorobenzene (o-, m-, and p-BrFPh) 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 o-, m-, and p-BrFPh along their photodissociation reaction coordinates. The dissociation mechanisms with products of Br(P-2(3/2)) and Br*(P-2(1/2)) states were clarified with the computed potential energy curves and the surface crossings. The current calculations augmented previous theoretical investigations by including relativistic effects and resolved some differences of experimental assignment regarding the dissociation channels of o-, m-, and p-BrFPh. (C) 2011 American Institute of Physics. [doi:10.1063/1.3565445]
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