Abstract
A new method for calculating Auger decay rates in molecules is proposed and tested. Essential features are (1) construction of the continuum orbital via solution of the Lippmann-Schwinger equation with a projected potential, (2) matching in the asymptotic region of the Lippmann-Schwinger wave function with the eigenfunctions of the long-range Hamiltonian, and (3) complete evaluation of the Auger matrix elements between Hartree-Fock wave functions for the initial and final states. The method is tested on the KLL Auger spectrum of atomic Ne and then used to predict Auger decay rates for the LiF molecule ionized in its deepest shell.
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