多参考组态相互作用方法计算研究XOn(X=S,Cl；n=0,±1)的解析势能函数和光谱常数

采用从头计算的多参考组态相互作用方法和含扩散基的3个基组aug-cc-PVXZ (X=D,T,Q) 计算了SO和ClO分子及其分子离子的势能曲线，确定了平衡几何结构、离解能，并采用Feller拟合递推方法得到了基函数为无穷大计算水平值. 确定了SO^－，ClO⁺，ClO^-分子离子的基态. 通过Murrell-Sorbie势能函数和最小二乘法拟合得到了解析势能函数. 基于所得的势能函数，通过解核运动的薛定谔方程得到振 关键词： 多参考组态相互作用 势能曲线 解析势能函数 光谱常数

Multi-reference configuration interaction study on analytical potential energy function and spectroscopic constants of XOn(X=S,Cl; n=0,±1)

The potential energy curves for the ground state of SO and ClO molecules as well as their corresponding molecular ions have been computed using the multi-reference configuration interaction (MRCI) method with aug-cc-PVXZ (X=D,T,Q) basis sets. The MRCI energies are extrapolated to the complete basis sets limit with Feller's method. The equilibrium geometries and disassociation energies also have been determined. The analytical potential energy functions of these states have been fitted using Murrell-Sorbie function and least square fitting method. Based on the analytical potential energy functions, the vibrational levels have been determined by solving Schrdinger equation of nuclear motion, and corresponding spectroscopic constants accurately calculated respectively. The present values for the spectroscopic constants of each state are compared with the other theoretical and the experimental values currently available.