title: Natural ionization orbitals for interpreting electron detachment processes.
abstract: A compact orbital representation of ionization processes is described utilizing the difference of calculated one-particle density matrices. Natural orbital analysis involving this difference density matrix simplifies interpretation of electronic detachment processes and allows differentiation between one-electron transitions and shake-up/shake-off transitions, in which one-electron processes are accompanied by excitation of a second electron into the virtual orbital space.
authors.affiliation: Chemistry and Chemical Biology, University of California, Merced, California 95343, USA.
authors.forename: Lee M
authors.initials: LM
authors.lastname: Thompson
authors.affiliation: Chemistry and Chemical Biology, University of California, Merced, California 95343, USA.
authors.forename: Hassan
authors.initials: H
authors.lastname: Harb
authors.affiliation: Chemistry and Chemical Biology, University of California, Merced, California 95343, USA.
authors.forename: Hrant P
authors.initials: HP
authors.lastname: Hratchian