All-electron CI calculations for core-ionized, core-valence excited and shake-up states of N2

Add time:07/16/2019    Source:sciencedirect.com

All-electron MRD CI calculations are reported for various core-ionized and core-valence excited states of N2 using a diagonalization technique which is capable of extracting arbitrarily high roots of large secular equations. The computations are carried out in a delocalized framework so that gerade and ungerade electronic states can be distinguished just as they are in the limit of a full CI treatment. Configuration spaces of order up to 300000 are considered. In the most flexible AO basis studied (69 AO's) a 1s IP of 410.01 eV is obtained in good agreement with the corresponding experimental value of 409.9 eV; the energy difference between the 1σ−1g ion and its lowest shake-up state is calculated to be 9.39 eV versus 9.3 eV experimentally.

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