Relativistic calculation of nuclear magnetic shieldings of xenon difluoride

A new method for calculating relativistic nuclear magnetic shieldings at the coupled Hartree-Fock (CHF) level, which is based on the theory of Barysz-Sadlej-Snijders (BSS), was applied to the evaluation of the shieldings in XeF2. Our calculation results were compared with the experimental results for the xenon and fluorine nuclear magnetic shielding anisotropies, obtained by using solid-state Xe129 and F19 NMR spectroscopies. It was shown that the relativistic effects are considerable and that the relativistic BSS-CHF calculation can reproduce well the experimental values of the shielding anisotropies for Xe and F in XeF2.