Auger emissions from the LiF molecule: Calculation of probabilities and energies

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Abstract
A new ab initio method for computing Auger transition rates in molecules is proposed; it is based on the use of orthogonalized plane waves for the free electron and of Hartree-Fock many-center orbitals for the bound electrons. Transition rates and energies are calculated for the case of the LiF molecule ionized in its deepest shell, and the results are compared with the experimental spectrum. Various levels of approximation are tested for evaluating the partial transition rates of various decay channels, and a consistent improvement in the agreement with experiment is obtained when the plane waves are orthogonalized to the relaxed orbitals of the doubly ionized molecular ion.