OT,DT分子基态(X^2Π)的结构与势能函数  

Structure and Potential Energy Function for the Ground State(X^2Π) of OT,DT

作　　者：耿振铎[1] 王玉平[2] 赖振讲[1] 

机构地区：[1]河南师范大学物理与信息工程学院,河南新乡453007 [2]新乡学院信息工程学院,河南新乡453007

出　　处：《河南师范大学学报（自然科学版）》2008年第4期67-69,共3页Journal of Henan Normal University(Natural Science Edition)

基　　金：河南省自然科学基金(0511010600)

摘　　要：采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD(T))优化计算了OT,DT分子基态(X2Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了OT,DT分子基态(X2Π)的合理离解极限,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,eα,eω和ωeχe),计算结果与实验数据符合得相当好.The equilibrium structure, harmonic frequency and dissociation energy of the ground state of OT, DT are calculated using DFT（B3LYP） method and Quadratic CI method including single, double and triple substitutions （QCISD（T））. Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state （X^2Ⅱ） of OT, DT is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to Murrell- Sorbie function. All the calculations are in good agreement with the experimental data.

关 键 词：OT DT分子 基态(X^2Ⅱ) 势能函数 

分 类 号：O562.4[理学—原子与分子物理]