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

Alexei A. Buchachenko, Grzegorz Chałasiński, Małgorzata M. Szczȩśniak

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)769-772
Number of pages4
JournalStructural Chemistry
Volume18
Issue number6
DOIs
Publication statusPublished - Dec 2007
Externally publishedYes

Keywords

  • Atomic lanthanides
  • Dipole polarizability
  • Interaction potential

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