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Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides

  • A. Z. de Oliveira
  • I. B. Ferreira
  • C. T. Campos
  • F. E. JorgeEmail author
  • P. A. Fantin
Original Paper
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Abstract

Nonrelativistic and relativistic (Douglas-Kroll-Hess, DKH) segmented all-electron Gaussian basis sets of valence triple zeta quality plus polarization functions (TZP) for the lanthanides were developed. As some atomic and molecular properties depend on a good description of the electrons far from the nuclei, these basis sets are augmented with diffuse functions, giving rise to the augmented TZP (ATZP) and ATZP-DKH basis sets. At the DKH level of theory, the B3LYP hybrid functional in conjunction with the TZP-DKH basis set were used to calculate the atomic charges and valence orbital populations of the lanthanide and oxygen atoms, the bond lengths, and the equilibrium dissociation energies of lanthanide monoxides. The DKH-B3LYP/ATZP-DKH polarizability of Yb and the DKH-M06/TZP-DKH first ionization energies of the lanthanides are also reported. Compared with the values obtained with a larger all-electron basis set, and theoretical and experimental data found in the literature, data obtained by our compact basis sets are verified to be accurate and reliable. Unlike effective core potential valence basis sets, our basis sets can also be employed in molecular property calculations that involve the simultaneous treatment of core and valence electrons.

Graphical abstract

Keywords

TZ basis sets Lanthanides DKH2-B3LYP calculations Lanthanide monoxides 

Notes

Acknowledgments

We would like to acknowledge the financial support of Conselho Nacional de Desenvolvimento Científico e Tecnológico, Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, and Fundação de Amparo à Pesquisa e Inovação do Espírito Santo (Brazilian Agencies).

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • A. Z. de Oliveira
    • 1
  • I. B. Ferreira
    • 1
  • C. T. Campos
    • 1
    • 2
  • F. E. Jorge
    • 1
    • 3
    Email author
  • P. A. Fantin
    • 1
    • 4
  1. 1.Departamento de FísicaUniversidade Federal do Espírito SantoVitóriaBrazil
  2. 2.Instituto Federal do Espírito SantoAracruzBrazil
  3. 3.Unidade Acadêmica de FísicaUniversidade Federal de Campina GrandeCampina GrandeBrazil
  4. 4.GuarapariBrazil

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