分子的自旋轨道耦合常数对分析分子光谱的精细结构有重要意义。Richards等自七十年代起利用Hartree-Fock波函数,非经验地计算了一些分子的旋轨耦合常数,获得了与实验值吻合的结果。本文报导利用我们发展的计算程序,对两个基态分子NS(X~2Π),SiF(X~2Π)进行了旋轨耦合常数的计算,其结果与实验符合良好。 旋轨相互作用的哈密顿量为 The spin-orbit coupling constant of a molecule is of great importance for the analysis of the fine structure of the molecular spectrum. Richards et al. Used the Hartree-Fock wave function from the seventies to calculate the spin-orbit coupling constants of some molecules inexplicitly, and the results agree well with the experimental ones. In this paper, we calculate the spin-orbit coupling constants of two ground state molecules, NS (X ~ 2Π) and SiF (X ~ 2Π), using our developed program. The results are in good agreement with the experimental results. The amount of Hamiltonian for the interaction of the swivels is