中国物理B ›› 2009, Vol. 18 ›› Issue (2): 542-548.doi: 10.1088/1674-1056/18/2/026

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

A generic procedure for determining atomic LS spectral terms and their LS eigenfunctions

熊庄1, Bacalis N C2   

  1. (1)AMS Research Center, Southeast University, Nanjing 210096, China; (2)Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, GR-11635 Athens, Greece
  • 收稿日期:2008-06-16 修回日期:2008-07-04 出版日期:2009-02-20 发布日期:2009-02-20
  • 基金资助:
    Project partially supported by the National High Technology Research and Development Program of China (Grant No 2004AA306H10), the program 04EP111/ENTEP-2004 of the operational program `Competitiveness' of the Greek General Secretariat of Research and Tec

A generic procedure for determining atomic LS spectral terms and their LS eigenfunctions

Xiong Zhuang(熊庄)a)† and Bacalis N Cb)   

  1. a AMS Research Center, Southeast University, Nanjing 210096, China; b Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, GR-11635 Athens, Greece
  • Received:2008-06-16 Revised:2008-07-04 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    Project partially supported by the National High Technology Research and Development Program of China (Grant No 2004AA306H10), the program 04EP111/ENTEP-2004 of the operational program `Competitiveness' of the Greek General Secretariat of Research and Tec

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摘要： This paper develops a Fortran code which is capable to construct the simplest LS eigenfunctions for desired symmetry and determine all permitted atomic LS spectral terms under a given orbital occupancy by implementing and extending the Schaefer and Harris method. Examples (in some cases the most complete set to date) of multiple spectroscopic terms of LS coupling of atomic states for both non-equivalent and equivalent electronic configurations are given. It also corrects a few observed errors from the recent literature.

Abstract: This paper develops a Fortran code which is capable to construct the simplest LS eigenfunctions for desired symmetry and determine all permitted atomic LS spectral terms under a given orbital occupancy by implementing and extending the Schaefer and Harris method. Examples (in some cases the most complete set to date) of multiple spectroscopic terms of LS coupling of atomic states for both non-equivalent and equivalent electronic configurations are given. It also corrects a few observed errors from the recent literature.

Key words: LS coupling, multiples spectroscopic term

中图分类号:  (Theory of electronic structure, electronic transitions, and chemical binding)

  • 31.10.+z
31.15.-p (Calculations and mathematical techniques in atomic and molecular physics) 02.10.Ud (Linear algebra)