Applications of the dirac‐slater model to molecules

D. E. Ellis, A. Rosén*, P. F. Walch

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

52 Scopus citations

Abstract

Applications of the Dirac Slater model to obtain relativistic energy levels and wave functions for molecules are reported. Results are presented for the uranyl ion UO2+2, calculated by a discrete‐variational method using numerical free‐atom basis functions. A simple moment polarized generalization of the Slater exchange potential is proposed for treating open‐shell systems; results for a 5d atom are compared with corresponding nonrelativistic spin‐polarized states.

Original languageEnglish (US)
Pages (from-to)351-358
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume9
Issue number9 S
DOIs
StatePublished - Jan 1 1975

ASJC Scopus subject areas

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

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