Natural ionization orbitals for interpreting electron detachment processes.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- The Journal of chemical physics
دوره 144 20 شماره
صفحات -
تاریخ انتشار 2016