The outer- and inner-valence ionization spectra of the Group VI hydrides and below the double-ionization threshold were studied by the SAC-CI (symmetry-adapted-cluster configuration-interaction) general-R method. The SAC-CI method quite accurately reproduced the experimental spectra of these hydrides and gave detailed characterizations of the shake-up states. Several unknown satellite peaks were predicted. The shake-up state which includes excitations to the Rydberg orbitals was found to be very important for describing the satellite peaks of these hydrides. A detailed inner-valence satellite spectrum of is theoretically proposed prior to any experimental observation.
Theoretical study on the outer- and inner-valence ionization spectra of and using the SAC-CI general-R method
M. Ehara, M. Ishida, H. Nakatsuji; Theoretical study on the outer- and inner-valence ionization spectra of and using the SAC-CI general-R method. J. Chem. Phys. 22 May 2001; 114 (20): 8990–8999. https://doi.org/10.1063/1.1367372
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