Nuclear spin–spin constants, rotational g factor and susceptibility of sulphur hexafluoride

Abstract

Following our previous study on spin–rotation and shielding constants of the SF₆ molecule, the rotational g factor and the magnetic susceptibility are calculated here, using ab initio methods to evaluate the electronic contribution to the nuclear hyperfine constants, and compared with experimental results. It is shown, for the first time, that the electronic component of the rotational g factor is proportional to a constant, which is given by a sum over electronic states. We also evaluate for the SF₆ molecule the indirect, or electron-coupled spin–spin interaction, theoretically described by Ramsey, and show that it gives non-negligible corrections to direct coupling constants d ₁ and d ₂. The contributions of the terms included in this interaction (DSO, PSO, SD and FC) are also analysed.

Keywords:

• ab initio calculations
• nuclear spin constants
• rotational g factor
• susceptibility
• sulphur hexafluoride

Acknowledgements

This research was supported in part by FCT – Fundação para a Ciência e a Tecnologia (Portugal), Project No. PEstOE/FIS/UI0303/2011, financed by the European Community Fund FEDER through the COMPETE – Competitiveness Factors Operational Programme.