Molecular core ionization spectra and their satellites were studied by the symmetry adapted cluster–configuration interaction (SAC-CI) general- method. The core-electron binding energies of C, N, O, and F atoms of 22 molecules were calculated with an average deviation of 0.11 eV from the experimental values. The energy splittings between -shell gerade and ungerade states were calculated and discussed in relation to the bond length. The satellite spectra of the C 1s and N 1s core ionizations of methane and ammonia were investigated. The SAC-CI general- method gave many shake-up states with moderate intensities, reproducing the general feature of the experimental spectra, and thus enabling the detailed understanding and assignments of the core-electron ionization spectra.
Theoretical fine spectroscopy with symmetry adapted cluster–configuration interaction general- method: First-row -shell ionizations and their satellites
Kei Kuramoto, Masahiro Ehara, Hiroshi Nakatsuji; Theoretical fine spectroscopy with symmetry adapted cluster–configuration interaction general- method: First-row -shell ionizations and their satellites. J. Chem. Phys. 1 January 2005; 122 (1): 014304. https://doi.org/10.1063/1.1824899
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