高等学校化学学报 ›› 1982, Vol. 3 ›› Issue (4): 516.

• 论文 • 上一篇    下一篇

SCF-SW-Xα方法计算多原子分子的能级和电离能

于微舟, 刘永振, 张明瑜, 冯果忱, 江元生   

  1. 吉林大学
  • 收稿日期:1981-05-28 出版日期:1982-12-24 发布日期:1982-12-24

Xα Calculation on MnO4- and CH4

Yu Weizhou, Liu Yongzhen, Zhang Mignyu, Feng Guochen, Jiang Yuansheng   

  1. Jilin University, Changchun
  • Received:1981-05-28 Online:1982-12-24 Published:1982-12-24

摘要: 用自编的SCF-SW-Xa计算程序,计算MnO4-和CH4分子的电子能级、光谱、电离能和总能量,结果令人满意。

Abstract: The SCF-SW-Xα method used for polyatomic molecules is programmed via a TQ-16 computer. The calculation has been done for molecules MnO4-and CH4 and the results are presented. In comparison with the same kind of calculationfon MnO4- given by Johnson, all of them are approximate except a pair of adjacent levels, i. e. 6a1 and 6t2, are reversed in magnitude. Thus, it seems worthwhile to compare them with the results of ab initio calculation, and some preliminary analysis has been made to interpret this discrepancy. Also, a part of results are compared with experimental data.

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