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Taylor and Francis Group, Molecular Physics, 9-10(106), p. 1241-1247

DOI: 10.1080/00268970802112145

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Spin-rotation and nuclear shielding constants of sulfur hexafluoride

Journal article published in 2008 by Maria Laura Palma, Jose Paulo Santos ORCID
This paper is available in a repository.
This paper is available in a repository.

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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 SF6 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.