化学学报 ›› 1956, Vol. 22 ›› Issue (6): 441-446. 上一篇    下一篇

论文

Slater型原子轨函和电离能的近似计算法的改进

徐光宪, 赵学庄   

  1. 北京大学化学系
  • 投稿日期:1956-06-20 发布日期:2013-06-03

MODIFIED SLATER’S METHOD FOR THE CALCULATION OF THE IONIZATION ENERGIES OF ATOMS

HSU KWANG-HSIEN, CHAO HSUEH-CHUANG   

  1. Department of Chemistry, Peking University
  • Received:1956-06-20 Published:2013-06-03

本文考虑了s和p电子的区别以及半充满前的p电子和半充满后的p'电子的区别,并在此基础上改进了Slater的原子能级近似计算法中有效主量子数和屏蔽常数的数值。用改进的数据计算了各原子的各极电离能和X光光谱线系的极限,其结果与实验的近似程度一般都比Slater法好。

A new set of values of the effective principal quantum numbers and screening constants in the Slater's method for the calculation of the approximate energy levels in atoms have been proposed, wherein the difference between s and p states as well as the multiplicities of terms have been considered. The calculated values of the first to fourth ionization energies of all atoms whose electronic configurations are known have been compared with experimental values, and the improvement over the Slater's method is significant.