OD、OT、DT分子基态的结构和解析势能函数

本文采用密度泛函方法(B3LYP)和组态相关方法(QCISD(T))优化计算了OD、OT、DT分子基态(X2Ⅱ)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OD、OT、DT分子基态(X2 Ⅱ)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,ae,we和wexe),计算结果与实验数据符合得相当好.

Structure and analytical potential energy functions for the ground state of the OD,OT and DT

In this paper,the equilibrium geometries,harmonic frequencies and dissociation energies of the ground states of OD、OT、DT are calculated using density function theory and quadratic CI method including single and double substitutions(QCISD).Dissociation limits of the electronic ground states of OD、OT、DT are induced by using the principles of resolution,direct product and reduction of group representation and reversibility for the microscopic press.The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results.The spectroscopic data (αeψe,and ψeXe) of each state is calculated through the relationship between analytical potential energy func- tion and spectroscopic data,and compared with the experimental data.