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The core-to-s* excited state is repulsive for the bond elongation; on the other hand, the core ionized state and the core-to-p* state are bound and the core-to-Rydberg states are almost parallel to the potential energy curve of the core ionized state. Thus, the core-electron excitation to the unoccupied s* orbital can be mixed with the one-electron Rydberg or continuum orbital, as dependent on the bond distance, and even with the unoccupied p* orbital in some cases. Within the framework of one-electron picture, we show s* orbitals mixed with Rydberg character in the 1s excitation of O2 and CH3F, and Rydberg orbitals mixed with valence character in the 1s excitation of CH4, CO2, and N2O.

Orbital picture in molecular inner-shell excited states of Rydberg-valence mixed character