摘要
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^(2)Π),SiF(X^(2)Π)进行了旋轨耦合常数的计算,其结果与实验符合良好。
A program has been developed for calculation of the spin-orbit coupling constants of molecules. With this program we calculated the spin-orbit coupling constants of two diatomic molecules NS(X^(2)Ⅱ) and SiF(X^(2)Ⅱ).Excellent agreement between experimental and calculated values has been obtained if the core polarization is considered.
作者
郭华
田安民
鄢国森
Guo Hua;Tian Anmin;Yan Guosen(Department of Chemistry,Sichuan University,Chengdu)
出处
《高等学校化学学报》
SCIE
EI
CAS
1986年第1期75-76,共2页
Chemical Journal of Chinese Universities
