Scattering resonance state of Br+HBr(v=0)→BrH(v′=0)+Br reaction explored by partial potential energy surface method

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.

Keywords

Partial potential energy surface / Resonance state / Lifetime

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