期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 2, 期 9, 页码 934-938出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz2003364
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- Japan Science and Technology Agency
- Core Research for Evolutional Science and Technology (CREST) in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena at Kyoto University
- U.S. AFOSR at Emory University [FA9550-10-1-0304]
Roaming dynamics has been recognized as one of the key mechanisms in atmospheric and combustion processes. In this Letter, we report the first example of roaming dynamics that occurs on an excited-state potential energy surface. In the photodissociation of a nitrate radical, systematic CASPT2 reaction path search and DFT dynamics calculations show that the roaming dynamics occurs on the first excited doublet state (D-1). The direct dissociation on D-1 gives the minor vibrationally cold O-2, while the indirect dissociation after the nonadiabatic transition to the ground doublet state (D-0) produces the major vibrationally hot O-2; this proposal explains the recent experimental results.
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