物理化学学报 >> 1999, Vol. 15 >> Issue (05): 443-448.doi: 10.3866/PKU.WHXB19990511

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基态中性原子(Z=2-54)径向距离的期望值

郑能武, 孙育杰, 苏伟, 曾嵘, 张毅   

  1. 中国科学技术大学化学系，合肥 230026
  • 收稿日期:1998-06-15 修回日期:1998-08-03 发布日期:1999-05-15
  • 通讯作者: 郑能武

The Radial Expectation Values for Ground Neutral Atom (Z=2-54)

Zheng Neng-Wu, Sun Yu-Jie, Su Wei, Zeng Rong, Zhang Yi   

  1. Department of Chemistry,University of Science Technology of China,Hefei 230026
  • Received:1998-06-15 Revised:1998-08-03 Published:1999-05-15
  • Contact: Zheng Neng-Wu

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关键词: Roothaan-Hartree-Fock波函数, 原子及其轨道的径向距离期望值

Abstract:

The accurate radial expectation values are important for the study of atom and molecular properties. In this paper, a STO set calculated by Roothaan-Hataee-Fork method was used to design systematically the data base of the radial expectation values of the ground neutral atoms and their orbits (Z=2-54). The values are in well agreement with the results calculated with other methods.

Key words: Roothaan-Hartree-Fock wave function, Radial expectation values of atoms and atonic orbits