DOI

Multireference single- and double-excitation configuration interaction (MRD-CI) calculations of transition energies for the Hg atom and spectroscopic constants for the HgH molecule are carried out with the generalized relativistic effective core potential (GRECP) method. A new selection criterium for the reference configurations is discussed. The calculated spectroscopic constants are compared with experimental data and results of calculations of other groups. Improvement of accuracy is mainly observed for bond lengths from the GRECP/MRD-CI calculations (without applying the T = 0 correction) with respect to the results of other groups. Analysis of the quality of the approximations employed is carried out.

Original languageEnglish
Pages (from-to)681-686
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume88
Issue number5
DOIs
StatePublished - 20 Jun 2002
Externally publishedYes

    Research areas

  • GRECP method, Hg atom, HgH molecule, Mercury, MRD-CI calculations

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

ID: 11882436