Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO
Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.
Langhoff, S. R.↗