标题:Scattering resonance state of Br plus HBr(v=0)-> BrH(v'=0)+Br reaction explored by partial potential energy surface method
作者:Lu Xi; Zhang Ming-tao; Cai Zheng-ting; Sun Xiao-min
作者机构:[Lu, X] Department of Chemistry, Nankai University, Tianjin, 300071, China;[ Zhang, M.-T] Computational Center for Molecular Science, College of Chemi 更多
通讯作者:Sun, XM(sxmwch@sdu.edu.cn)
通讯作者地址:[Sun, XM]Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China.
来源:高等学校化学研究(英文版)
出版年:2013
卷:29
期:6
页码:1159-1163
DOI:10.1007/s40242-013-3254-9
关键词:Partial potential energy surface;Resonance state;Lifetime
摘要:The partial potential energy surface(PPES) of Br+HBr(v=0)-> BrH(v'=0)+Br was designed by coupling the vibration energy and the minimum energy of the corresponding reaction path, V (mep). All the calculations were performed at the theoritical level of QCISD(T)/6-311++G**//MP2/6-311++G**. Based on the analysis of PPES, the dynamic "Eyring Lake" mechanism gave birth to the scattering resonance state. The resonance energy was also obtained via PPES. Then a lifetime matrix of the resonance state was established by solving the translational wave-function via the numerical propagation method. Then the reaction resonance lifetime was calculated to be 125 fs. It is in good agreement with the experimental result.
收录类别:CSCD;SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84891527501&doi=10.1007%2fs40242-013-3254-9&partnerID=40&md5=19f49a5217a3995daf7634a8a174d35d
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