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Theoretical Chemistry Accounts

, Volume 121, Issue 5–6, pp 289–295 | Cite as

Core-valence correlating basis sets for alkali and alkaline earth metal atoms

  • Takeshi Noro
  • Masahiro Sekiya
  • Toshikatsu Koga
Regular Article

Abstract

For 12 alkali and alkaline earth metal atoms from Li to Ra, contracted Gaussian-type function sets are developed for the description of correlations among the (n−1)s, (n−1)p, and ns electrons, where n is the principal quantum number of the outermost shell. A segmented contraction scheme is employed for the compactness and efficiency. Contraction coefficients and exponents are determined so that the deviation from accurate natural orbitals of the ground states is minimized. For heavy atoms from Cs to Ra, the spin-free relativistic effects are considered through the third-order Douglas–Kroll approximation. To test the present correlating sets, all-electron calculations are performed for the ground state of 12 diatomic hydrides, 6 alkali metal dimers, 4 alkaline earth metal oxides, and 12 diatomic fluorides. The calculated spectroscopic constants are in excellent agreement with the experimental values.

Keywords

Correlating basis set Core-valence correlation Segmented contraction 

Notes

Acknowledgments

The authors would like to acknowledge Prof. Miyoshi and Dr. Nakayama for helpful discussion. This work was supported in part by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science, and Technology of Japan.

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Takeshi Noro
    • 1
  • Masahiro Sekiya
    • 2
  • Toshikatsu Koga
    • 3
  1. 1.Division of Chemistry, Graduate School of ScienceHokkaido UniversitySapporoJapan
  2. 2.Department of Intercultural StudiesTomakomai Komazawa UniversityTomakomaiJapan
  3. 3.Department of Applied ChemistryMuroran Institute of TechnologyMuroranJapan

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