Direct ab initio dynamics study of the reaction of C2(A3Πu) with CH4
作者： Rui-Ping Huo , Xu-Ri Huang , Ji-Lai Li , Xiang Zhang , Na Li
DOI: 10.1002/QUA.23076
关键词:
摘要: … The theoretical rate constants are calculated with the POLYRATE 9.7 program package30. … carried out along the minimal energy reaction path with ORCA program. By analysis of the …
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