期刊
CHEMICAL PHYSICS LETTERS
卷 480, 期 1-3, 页码 46-48出版社
ELSEVIER
DOI: 10.1016/j.cplett.2009.08.050
关键词
-
资金
- Doctorial Startup Program of Dalian University
- National Natural Science Foundation of China [20773125/B0304]
The C(D-1) + H-2 reaction was studied by the time-dependent quantum wave packet method. Coupled channel calculations have been carried out to get initial state-specified (nu(0) = 0, j(0) = 0) integral cross section and rate constant. All projection quantum numbers K were considered for each total angular momentum J value. At room temperature, the rate constant is reasonably in good agreement with the experimental value. Comparisons between the integral cross section and other theoretical results were also made. Initial state-specified (nu(0) = 0, j(0) = 1, 2) rate constants were calculated by using the uniform J-shifting approximation. Only a slight increase for initial rotational excitations of H-2 was found. (C) 2009 Elsevier B.V. All rights reserved.
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