An Ab initio Theoretical Study on the Nonadiabatic Coupling for Na + I2 Collision System

The ionic and neutral state potential energy surfaces (PESs) of Na +I2 collision system have been calculated on QCISD(T) level by using ab initio method. The location and depth of the potential well, the collision radius and their fine structures have been analyzed at the equilibrium geometry of I2 molecule. The electronic transfer probabilities are also calculated in terms of Lan-dau-Zener model. The lifetime of scattering resonance state is evaluated by the uncertainty principle. All the results have been compared with those obtained according to the Aten-Lanting-Los PES and Feng's PES.