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^*

来源：Chemical Research in Chinese Universities, 2013, 29(6): 1159-1163.

DOI：10.1007/s40242-013-3254-9

• Partial potential energy surface
• Resonance state
• Lifetime

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++GMP2/6-311++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.

• 出版日期2013-12
• 单位山东大学; 南开大学