Theoretical investigation of the single and double ionization spectra of M(CO)6, M = W and Cr
Abstract
In this work, we study the single and double ionization spectra of the , with complexes by applying the four-component algebraic diagrammatic construction and Fock-space coupled cluster methods to extend earlier studies based on less demanding approaches. The computed single and double ionization potentials are in good agreement comparing with the available experimental results. The electronic structures of the cationic molecular systems are carefully investigated by computing accurately single [...]