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Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La, Sm, Eu, Tm and Yb

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Abstract

The compact sets of the diffuse functions are suggested for better description of the polarization properties of the lanthanide atoms using the small-core effective core potentials and the corresponding basis sets. The pd and 2pdfg augmentations with exponents 0.028 and 0.015 (p), 0.032 (d) and 0.05 (f,g) are recommended for all lanthanides. Scalar and tensor dipole polarizabilities calculated using the multireference averaged quadratic coupled cluster method agree well with the literature data.

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Acknowledgments

We thank Roman Krems and Jacek Kłos for instructive comments and Alex Dalgarno, ** Chu and Gerrit C. Groenenboom for discussions and sharing with us their TDDFT results. The work was supported by the US National Science Foundation under grant No. CHE-0414241 (MMS, GC) and the Russian Science Support Foundation (AAB).

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, Moscow, 119992, Russia

    Alexei A. Buchachenko

  2. Faculty of Chemistry, Warsaw University, Pasteura 1, 02-093, Warszawa, Poland

    Grzegorz Chałasiński

  3. Department of Chemistry, Oakland University, Rochester, MI, 48309, USA

    Grzegorz Chałasiński & Małgorzata M. Szczȩśniak

Authors
  1. Alexei A. Buchachenko
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  2. Grzegorz Chałasiński
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  3. Małgorzata M. Szczȩśniak
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Correspondence to Grzegorz Chałasiński.

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Dedicated to Professor Marek T. Krygowski on the occasion of his 70th birthday.

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Buchachenko, A.A., Chałasiński, G. & Szczȩśniak, M.M. Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La, Sm, Eu, Tm and Yb. Struct Chem 18, 769–772 (2007). https://doi.org/10.1007/s11224-007-9243-1

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