Theoretical study of the Pu and Am dicarbide molecules

Peter Pogány, Attila Kovács, Dénes Szieberth, Rudy J.M. Konings

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The electronic structure and ground-state molecular properties of Pu and Am dicarbides were investigated in this study by relativistic multireference calculations using CASSCF/CASPT2 theory. The electronic ground states in both the molecules correspond to a symmetrical triangular structure, in which the actinide atom is connected to a C 2 moiety. The other experimentally relevant structure, the symmetrical linear arrangement, is higher than 100 kJ/mol in energy. The bonding characteristics in the two structures were analysed on the basis of the valence molecular orbitals. Besides the usual two-electron bonds, a few one-electron bonding orbitals were also identified. We evaluated the electronic spectra with complete active space state interaction (CASSI) calculations taking into account spin-orbit coupling. The infrared and Raman spectral characteristics were obtained using DFT calculations. Assessment of the present results with the previously reported data on Th and U dicarbides provides information on the change of various molecular parameters in the actinide row.

Original languageEnglish
Pages (from-to)1281-1289
Number of pages9
JournalStructural Chemistry
Volume23
Issue number4
DOIs
Publication statusPublished - Aug 1 2012

Keywords

  • Actinide dicarbides
  • Bonding
  • DFT
  • Electronic spectra
  • Multireference calculations

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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