Scattering Resonance State of Br＋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 

机构地区：[1]Department of Chemistry,College of Chemistry,Nankai University, Tianjin 300071, P.R.China [2]Computational Center for Molecular Science, College of Chemistry,Nankai University, Tianjin 300071, P.R.China [3]Institute of Theoretical Chemistry,Shandong University, Jinan 250100, P.R.China [4]Environment Research Institute, Shandong University, Jinan 250100, P.R.China

出　　处：《Chemical Research in Chinese Universities》2013年第6期1159-1163,共5页高等学校化学研究（英文版）

基　　金：the National Natural Science Foundation of China

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, Vmep. All the calculations were performed at the theoritical level of QCISD（T）/6-311＋＋G＊＊//MP2/6-31 1＋＋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.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, Vmep. All the calculations were performed at the theoritical level of QCISD（T）/6-311＋＋G＊＊//MP2/6-31 1＋＋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.

关 键 词：Partial potential energy surface Resonance state LIFETIME 

分 类 号：O643.12[理学—物理化学] O623.761[理学—化学]