Relativistic molecular wavefunctions: XeF2

A. Rosén*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

70 Scopus citations

Abstract

A new method is presented to calculate binding energies and eigenfunctions for molecules, using the relativistic Dirac hamiltonian. A numerical basis set of four component wavefunctions is obtained from atom-like Dirac-Slater wavefunctions. A discrete variational method has been developed and applied to the linear XeF2 molecule.

Original languageEnglish (US)
Pages (from-to)595-599
Number of pages5
JournalChemical Physics Letters
Volume27
Issue number4
DOIs
StatePublished - Aug 15 1974

ASJC Scopus subject areas

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

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