Spin-rotation and nuclear shielding constants of sulfur hexafluoride

Maria Laura Palma (1) , Jose Paulo Santos (2)

1 Física
2 Physics

We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and the 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 the nuclear Thomas precession are evaluated and discussed. Our results are compared with the previously reported experimental values.

Mots clés: Physical Sciences

Maria Laura Palma, Jose Paulo Santos. Spin-rotation and nuclear shielding constants of sulfur hexafluoride. Molecular Physics, 2008, 106 (09-10), pp.1241-1247. ⟨10.1080/00268970802112145⟩. ⟨hal-00513203⟩