Relativistic effects on molecular hyperfine interactions: Application to XeF and CsO

Ramiro Arratia-Perez, David A. Case

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Abstract

A relativistic theory of molecular hyperfine interactions is presented, based on the use of multiple scattering theory to generate approximate solutions to the Dirac equation. This approach should be especially useful for radicals with significant orbital contributions to the hyperfine tensor. Results for XeF and CsO are in good agreement with experiment, and show that orbital interactions are important for both heavy and light atoms, and that A for fluorine in XeF is likely to be negative.

Original languageEnglish (US)
Pages (from-to)4939-4949
Number of pages11
JournalThe Journal of Chemical Physics
Volume79
Issue number10
DOIs
Publication statusPublished - Jan 1 1983
Externally publishedYes

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All Science Journal Classification (ASJC) codes

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

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