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

作　　者：Hua-yang Wang Xiao-min Sun Zheng-ting Cai Da-cheng Feng 

机构地区：[1]Institute of Theoretical Chemistry, Shandong University, Ji＇nan 250100, China

出　　处：《Chinese Journal of Chemical Physics》2006年第5期411-415,共5页化学物理学报（英文）

基　　金：Ⅴ. ACKN0WLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20573064） and Ph.D. Special Research Foundation of Chinese Education Department.

摘　　要：Based on the vibrational potential curves coupled with the minimum energy reaction path, the partial potential energy surface of the reaction I＋HI→IH＋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（v=0）→IH（v＇=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..

关 键 词：Partial potential energy surface Scattering resonance states Scattering resonance width and lifetime One-dimensional square potential well model 

分 类 号：O[理学]