Four-component relativistic density functional calculations of heavy diatomic molecules

S. Varga, B. Fricke, H. Nakamatsu, T. Mukoyama, J. Anton, D. Geschke, A. Heitmann, E. Engel, T. Baştuǧ

Research output: Contribution to journalArticle

64 Citations (Scopus)

Abstract

We perform accurate four-component calculations for heavy closed-shell diatomic molecules in the framework of relativistic density functional theory using local and gradient corrected density functional schemes. As examples we have chosen Cu2, Ag2, Au2, Tl2, Pb2, Bi2, and Pt2. The potential energy curves show the quality, and the discrepancies of the density functionals unscreened from any approximation of the relativistic effects.

Original languageEnglish
Pages (from-to)3499-3506
Number of pages8
JournalJournal of Chemical Physics
Volume112
Issue number8
DOIs
Publication statusPublished - Feb 22 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Four-component relativistic density functional calculations of heavy diatomic molecules'. Together they form a unique fingerprint.

  • Cite this

    Varga, S., Fricke, B., Nakamatsu, H., Mukoyama, T., Anton, J., Geschke, D., Heitmann, A., Engel, E., & Baştuǧ, T. (2000). Four-component relativistic density functional calculations of heavy diatomic molecules. Journal of Chemical Physics, 112(8), 3499-3506. https://doi.org/10.1063/1.480934