Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6

Non-relativistic Hartree-Fock (HF) and relativistic Dirac-Hartree-Fock (DHF) calculations of the NMR shielding and spin-spin coupling constants of xenon fluorides XeF2, XeF4 and XeF6 are presented and the results are compared with the available experimental and theoretical data. Relativity contributes approximately 1000 ppm to the Xe-129 shielding constants in XeF2 and XeF4, and nearly 500 ppm in XeF6, and the DHF results are close to the experiment. They are less consistent with the experiment for the F-19 shielding constants, more sensitive to electron correlation than to relativity. The calculated coupling constants agree well with experiment for XeF2 and XeF4, but not for XeF6. (c) 2006 Elsevier B.V. All rights reserved.