Scattering Resonance States and Partial Potential Energy Surface of Reaction I+HI(v=0)→IH(v′=0) +I  

作　　者：SUN Xiao-min WANG Hua-yang CAI Zheng-ting FENG Da-cheng BIAN Wen-sheng 

机构地区：[1]Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China [2]State Key Laboratory of Molecular Dynamics, Institute of Chemistry,Chinese Academy of Scienees, Beijing 100080, P. R. China

出　　处：《Chemical Research in Chinese Universities》2005年第5期569-572,共4页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(No. 20173032) ;Ph. D. Special Research Foundation ofMinistry of Education of China(No. 20020422027).

摘　　要：The partial potential energy surface of the I ＋ HI →IH ＋ I reaction involving the translational and vibrational motions has been constructed at the QCISD（ T ）//MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. The lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surface are about 90-120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI^- measured by Neumark.The partial potential energy surface of the I ＋ HI →IH ＋ I reaction involving the translational and vibrational motions has been constructed at the QCISD（ T ）//MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. The lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surface are about 90-120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI^- measured by Neumark.

关 键 词：Partial potential energy surface Reaction pathway Dynamic Eyring Lake Scattering resonance state Lifetime of resonance 

分 类 号：O642[理学—物理化学]