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, Vmep. 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.