A generic procedure for determining atomic LS spectral terms and their LS eigenfunctions
Xiong Zhuang(熊庄)a)† and Bacalis N Cb)
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
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.
Received: 16 June 2008
Revised: 04 July 2008
Accepted manuscript online:
PACS:
31.10.+z
(Theory of electronic structure, electronic transitions, and chemical binding)
Fund: 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
Cite this article:
Xiong Zhuang(熊庄) and Bacalis N C A generic procedure for determining atomic LS spectral terms and their LS eigenfunctions 2009 Chin. Phys. B 18 542
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