Scattering Resonance State of Br+HBr(v=0)→BrH(v’=0)+Br Reaction Explored by Partial Potential Energy Surface Method

doi:10.1007/s40242-013-3254-9

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (6): 1159-1163.doi: 10.1007/s40242-013-3254-9

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Scattering Resonance State of Br+HBr(v=0)→BrH(v’=0)+Br Reaction Explored by Partial Potential Energy Surface Method

LU Xi¹, ZHANG Ming-tao², CAI Zheng-ting³, SUN Xiao-min⁴

1. Department 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, Jinan 250100, P. R. China;
4. Environment Research Institute, Shandong University, Jinan 250100, P. R. China

Received:2013-06-13 Revised:2013-08-12 Online:2013-12-01 Published:2013-09-02
Contact: SUN Xiao-min E-mail:sxmwch@sdu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(Nos.21277082, 21177076).

Abstract

Abstract:

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.

Key words: Partial potential energy surface, Resonance state, Lifetime

LU Xi, ZHANG Ming-tao, CAI Zheng-ting, SUN Xiao-min. Scattering Resonance State of Br+HBr(v=0)→BrH(v’=0)+Br Reaction Explored by Partial Potential Energy Surface Method[J]. Chemical Research in Chinese Universities, 2013, 29(6): 1159-1163.

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Scattering Resonance State of Br+HBr(v=0)→BrH(v’=0)+Br Reaction Explored by Partial Potential Energy Surface Method

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