HF(X1Σ+)的光谱跃迁精细结构的Dunham方法研究

摘要

用从头计算法QCISD/6-311++G**得到了HF(X1Σ+)的势能曲线，基于Dunham方法得到了HF(X1Σ+)的光谱常数，从而得到了(3→1，2→0)的泛频跃迁精细结构，计算值与实验值吻合较好。用几种不同的方法计算了HF(X1Σ+)的各阶力常数，其计算结果比较一致。%the potential energy curve for HF(X1Σ+) has been calculated by using QCISD/6-311++G method. Based on the Dunham method, the spectral constants of HF(X1Σ+) have been obtained. Thus, the transition spectral fine structures (3→1,2→0) are calculated and in agreement with the experimental ones. The force constants of HF(X1Σ+) are consistent with each other by using several different methods.