Relativistic coupled cluster method based on Dirac—Coulomb—Breit wavefunctions. Ground state energies of atoms with two to five electrons
✍ Scribed by Ephraim Eliav (Ilyabaev); Uzi Kaldor; Yasuyuki Ishikawa
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 539 KB
- Volume
- 222
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A relativistic Foclc-space coupled cluster theory based on the Dirac-Coulomb-Breit wavefunctions has been developed and implemented, employing analytic basis sets of Gaussian-type functions. Relativistic all-order calculations including single and double excitations were performed for the ground states of the He and Be atoms and for the Ne (Z= lo), Ar (Z= 18) and Sn (Z= 50) ions with 2-5 electrons. Comparison is made with the Dirac-Coulomb and non-relativistic formulation and with available experimental results. The non-additivity of relativistic and correlation effects is discussed.