Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (05): 443-448.doi: 10.3866/PKU.WHXB19990511

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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
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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