【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。更多还原

【Abstract】 the potential energy curve for HF (X 1Σ +) has been calculated by using QCISD/6 311++G  method. Based on the Dunham method, the spectral constants of HF (X 1Σ +) 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 (X 1Σ +) are consistent with each other by using several different methods.更多还原