Theoretical Research on Scattering Resonance States of Reaction I+HI(=0)IH(=0)+I: Partial Potential Energy Surface and One-dimensional Quantum Reactive Scattering Calculation

Abstract

Based on the vibrational potential curves coupled with the minimum energy reaction path, the partial potential energy surface of the reaction I+HIIH+I was constructed at the QCISD(T)//MP4SDQ level with pseudo potential method. And the formation mechanism of the scattering resonance states of this reaction was well interpreted with the partial potential energy surface. The scattering resonance states of this reaction should belong to Feshbach resonance because of the coupling of the vibrational mode and the translational mode. With the one-dimensional square potential well model, the resonance width and lifetime of the I+HI(=0)IH(=0)+I state-to-state reaction were calculated, which preferably explained the high-resolved threshold photodetachment spectroscopy of the IHI anion performed by Neumark et al..