Ab Initio Manganese K and K Energy Eigenvalues, Shake-Off Probabilities, Auger Rates, with Convergence Tests.

This work presents ab initio calculations for the Kα spectrum of manganese (Z = 25, [Ar]3d54s2), a highly complex system due to the five open orbitals in the 3d shell. The spectrum is composed of the canonical diagram line [1s]→[2p] and shake-off satellite lines [1snl]→[2pnl] (nl∈{2s,2p,3s,3p,3d,4s}), where square brackets denote a hole state. The multiconfiguration Dirac-Hartree-Fock method with the active set approach provides the initial and final atomic wavefunctions.