Bonding and structure of Y3C2 and Y3C+2

Dong Sheng Yang, Marek Z. Zgierski, Peter A. Hackett

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


Vibrational frequencies of yttrium normal modes of triyttrium dicarbide neutral and cation have been determined from pulsed field ionization-zero electron kinetic energy photoelectron spectra. The yttrium stretching mode has a frequency of 228 cm-1 in the ion. The two deformation modes have frequencies of 82 and 24 cm-1 in the neutral and a degenerate frequency of 86 cm-1 in the ion. Geometries and ground electronic states have been determined by the comparison of the experiments and theoretical calculations. The cluster has a trigonal bipyramid structure with the ion symmetry of D3h and the neutral C2u. The ground state is identified as 2B1 for the neutral and 1A′1 for the ion. While the Y-Y bonding has a covalent nature, the Y-C bonding has considerable ionic character. Both the Y-Y and Y-C bonds are stronger in the ion than in the neutral. The enhancement of the Y-Y bonding upon ionization is largely due to the removal of the antibonding 5s character from the yttrium atoms and the Y-C due to the increase of the electrostatic attractions between the yttrium and carbon atoms.

Original languageEnglish
Pages (from-to)3591-3597
Number of pages7
JournalJournal of Chemical Physics
Issue number9
StatePublished - Mar 1 1998

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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