Spin-rotation and nuclear shielding constants of sulfur hexafluoride

M. L. Palma, José Paulo Santos

Research output: Contribution to journalConference articlepeer-review

3 Citations (Scopus)

Abstract

We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the 32SF6 molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.

Original languageEnglish
Pages (from-to)1241-1247
Number of pages7
JournalMolecular Physics
Volume106
Issue number9-10(SI)
DOIs
Publication statusPublished - May 2008
Event20th Colloquium on High Resolution Molecular Spectroscopy - Dijon, France
Duration: 3 Sep 20037 Sep 2003

Keywords

  • Ab initio calculations
  • Hexafluoride
  • Spin-rotation constants

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