高等学校化学学报

高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (1): 75.

• 研究快报 • 上一篇    下一篇

基态NS、SiF的旋轨耦合常数的非经验计算

郭华, 田安民, 鄢国森   

  1. 四川大学化学系
  • 收稿日期:1985-05-09 出版日期:1986-01-24 发布日期:1986-01-24

Non-Empirical Calculation of Spin-Orbit Coupling Constants of Diatomic Molecules NS(X2Ⅱ) and SiF(X2Ⅱ)

Guo Hua, Tian Anmin, Yan Guosen   

  1. Department of Chemistry, Sichuan University, Chengdu
  • Received:1985-05-09 Online:1986-01-24 Published:1986-01-24

PDF (PC)

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[1]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(X2Π),SiF(X2Π)进行了旋轨耦合常数的计算,其结果与实验符合良好。

Abstract: Aprogram 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(X2Ⅱ) and SiF(X2Ⅱ).Excellent agreement between experimental and calculated values has been obtained if the core polarization is considered.

TrendMD: