Na+I_2——Na^++I_2^-反应中散射共振态的理论研究  

Theoretical Study on the Formation Mechanism of Resonance State for Na+I_2——Na^++I_2^+System

作　　者：蔡政亭[1] 马万勇[2] 孙孝敏[1] 冯大诚[1] 

机构地区：[1]山东大学理论化学研究所,济南250100 [2]山东轻工业学院化工系,济南250100

出　　处：《高等学校化学学报》2002年第9期1776-1777,共2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 )资助

摘　　要：An extended LCAC\|SW(Linear Combination of Arrangement Channels\|Scattering Wavefunction) quantum scattering dynamic method combined with \%ab initio\% quantum chemical calculations has been used to study the formation mechanism of the resonance states for ion\|pair formation reaction Na+I\-2 Na\+++I\+-\-2. Resonance energy and width or lifetime for the first resonance peak were calculated. Resonance can be identified to Feshbach resonance and the physical interpretation was given.An extended LCAC\|SW(Linear Combination of Arrangement Channels\|Scattering Wavefunction) quantum scattering dynamic method combined with \%ab initio\% quantum chemical calculations has been used to study the formation mechanism of the resonance states for ion\|pair formation reaction Na+I\-2 Na\+++I\+-\-2. Resonance energy and width or lifetime for the first resonance peak were calculated. Resonance can be identified to Feshbach resonance and the physical interpretation was given.

关 键 词：离子对生成反应 散射共振态 LCAC-SW方法 从头算 量子反应散射 钠 碘 量子化学 

分 类 号：O641.121[理学—物理化学] O614.112[理学—化学]