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Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu : Sapporo-DK-nZP sets (n = D, T, Q)

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Title: Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu : Sapporo-DK-nZP sets (n = D, T, Q)
Authors: Sekiya, Masahiro Browse this author
Noro, Takeshi Browse this author →KAKEN DB
Koga, Toshikatsu Browse this author
Shimazaki, Tsuyoshi Browse this author
Keywords: Segmented basis sets
Core-valence correlations
Relativistic all electron calculations
Lanthanide atoms
Issue Date: Jul-2012
Publisher: Springer Berlin / Heidelberg
Journal Title: Theoretical Chemistry Accounts : Theory, Computation, and Modeling (Theoretica Chimica Acta)
Volume: 131
Issue: 7
Start Page: 1247
Publisher DOI: 10.1007/s00214-012-1247-2
Abstract: For the 15 lanthanide atoms 57La through 71Lu, we report Sapporo-DK-nZP sets (n = D, T, Q), which are natural extensions of the Sapporo-(DK)-nZP sets for lighter atoms and efficiently incorporate the correlation among electrons in the N through P shells as well as the relativistic effect. The present sets well describe the correlation among the 4s and 4p electrons, which are important in the excitation of 4f electrons. Atomic test calculations of 57La, 58Ce, 59Pr, and 60Nd at configuration interaction with the Davidson correction level of theory confirm high performance of the present basis sets. Molecular test calculations are carried out for 57LaF and 70YbF diatomics at the coupled cluster level of theory. The calculated spectroscopic constants approach smoothly to the experimental values as the quality of the basis set increases.
Rights: The original publication is available at www.springerlink.com
Type: article (author version)
URI: http://hdl.handle.net/2115/52974
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 野呂 武司

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