两体扰动势构造CO_2通道反应的三原子体系解析势  

Analytic Potential of Three-Atom Interaction for Pathw ay Reaction of CO_2 Constructed by Perturbation Potential of Two-body

作　　者：王泽新[1] 张晓明[1] 乔青安[1] 贾红英[1] 

机构地区：[1]山东师范大学化学系,济南250014

出　　处：《化学学报》2003年第10期1567-1571,共5页Acta Chimica Sinica

基　　金：山东省自然科学基金(No .Y2 0 0 2B0 9)资助项目

摘　　要：应用两体扰动势 ,成功地构造了线性三原子分子CO2 平衡态及通道反应的三原子体系相互作用解析势 .势函数不但定量地描述了CO2 平衡态的临界特性 ,而且势能面正确地描述了O(1D) +CO(X1Σ+ )→CO2 →C(3P) +O2 (X3Σ-g )通道反应的性质 .Linear three-atom molecule CO2 equilibrium state and interaction analytic potential of the pathway reaction of three-atom system have been successfully constructed by using the two-body perturbation potential. The potential function quantitatively describes the critical characters Of CO2 equilibrium state, and the potential energy surface correctly describes the characters of pathway in O(D-1) + CO(X(1)Sigma(+))-->CO2-->C(P-3) + O-2(X(3)Sigma(g)(-)) reaction. The theoretical analysis is in good agreement with the experimental results.

关 键 词：两体扰动势 CO2 二氧化碳 通道反应 三原子体系 解析势能面 

分 类 号：O641[理学—物理化学]