高等学校化学学报 ›› 1984, Vol. 5 ›› Issue (2): 257.

• 研究快报 • 上一篇    下一篇

M(CH3)4光电子能谱的SCF-Xα-SW法计算

彭周人1, 韩应建1, 贾学庆1, 潘毓刚2   

  1. 1. 兰州大学化学系;
    2. 美国波士顿学院化学系
  • 收稿日期:1982-06-30 出版日期:1984-04-24 发布日期:1984-04-24

SCF-Xα-SW CALCULATION OF THE PHOTOELECTRON SPECTROSCOPY OF A SERIES OF M(CH3)4

Peng Zhouren1, Han Yingjian1, Jia Xueqing1, Yuh-kang2   

  1. 1. Department of Chemistry, Lanzhou University, Lanzhou;
    2. Department of Chemistry, Boston College, Chestnut Hill, MA. 02159, U. S. A.
  • Received:1982-06-30 Online:1984-04-24 Published:1984-04-24

摘要: 含有Ⅳ族元素M的四面体分子具有特别的化学性能,故在理论和实验上对它们的研究都得到充分的重视。

Abstract: The tetrahedrone molecules contaning elements Mof the grop IVhave received considerable attention both experimentally and theoretically, since they are new type compounds and reveal some special properties in chemistry. Following a suggestion by J. C. Slater, the SCF-Xa-SWmethod which was developed by K. H. Johnson is ideally suited for calculation of molecular photoelectron spectroscopy, because the transition state theory was adopted in the method, having corrected the frozen orbital approximation in Koopmans' theorem. The computer program, XASW, VAX-IBM VERSON 1, was used in the study and carried out on Siemens-7760 computer. The Xa theoretical values of ionization potential calculated in this paper are in good agreement with the experiment ones.

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