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
通讯作者地址：[Sun, XM]Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China.
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.