I+HI(v=0)→IH(v′=0)+I体系散射共振态的理论研究  

Theoretical Study on the Scattering Resonance States for I+HI (v=0)→IH(v′=0)+I System

作　　者：孙孝敏[1] 王华阳[1] 蔡政亭[1] 冯大诚[1] 边文生[2] 

机构地区：[1]山东大学理论化学研究所,济南250100 [2]中国科学院化学研究所

出　　处：《高等学校化学学报》2004年第9期1702-1705,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 173 0 3 2;2 0 0 73 0 2 4)资助

摘　　要：在 QCISD ( T) / / MP2水平下 ,分别采用 6-3 1 1 ++G* * 基组和 SDD基组对重 -轻 -重反应 I+HI(ν=0 )→ IH(ν′=0 ) +I中的 H和 I的偏分势能面进行了 ab initio计算 ,指认出在 0～ 0 .5 8e V碰撞能范围内所产生的 6个散射共振态为 Feshbach共振 ,并与文献报道的量子散射理论计算与高分辨阈值光分离光谱实验结果进行了比较 .The ab initio partial potential energy surface is calculated on QCISD(T)//MP2 level for heavy-light-heavy I+HI(ν=0)→IH(ν′=0)+I system. For H and I atom, 6-311++G ** basis set and SDD basis set including the relativistic effect are used separately. The scattering resonance states are found for the title system and the six scattering resonance states are identified as the Feshbach type in the collision energy range from 0 to 0.58 eV which are compared with the theoretical results of quantum scattering and the experimental ones of threshold photodetachment spectroscopy. The partial potential energy surface can reveal effectively the mechanism of the scattering resonance states formation.

关 键 词：重-轻-重体系 偏分势能面 散射共振态 从头计算 

分 类 号：O641[理学—物理化学]