Abstract
Non-relativistic Hartree–Fock (HF) and relativistic Dirac–Hartree–Fock (DHF) calculations of the NMR shielding and spin–spin coupling constants of xenon fluorides XeF 2, XeF 4 and XeF 6 are presented and the results are compared with the available experimental and theoretical data. Relativity contributes approximately 1000 ppm to the 129Xe shielding constants in XeF 2 and XeF 4, and nearly 500 ppm in XeF 6, and the DHF results are close to the experiment. They are less consistent with the experiment for the 19F shielding constants, more sensitive to electron correlation than to relativity. The calculated coupling constants agree well with experiment for XeF 2 and XeF 4, but not for XeF 6.
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