New calculation method on the lifetime of the reactive scattering resonance states

In this Letter, we developed a new calculation method on the lifetime of reactive scattering resonance state. In the natural collision coordinate system, the core translational equation was solved by the numerical propagation method along the reaction coordinate of the partial potential energy surface. Then the resonance lifetime matrix of the reactive system was constructed by the wave function of the transient collision complex. This is a direct calculation method on the lifetime of the scattering resonance state. It is different from the former methods which estimated the resonance lifetime by the reaction probability curve or the integral cross-section as functions of the collision energy. For example, the lifetime of the first scattering resonance state of the I + HI(v) → IH(v′) + I reaction has been calculated by this method, and the result is in good agreement with previous theoretical and experimental works.