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The core-to-σ* excited state is repulsive for the bond elongation; on the other hand, the core ionized state and the core-to-π* 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 σ* orbital can be mixed with the one-electron Rydberg or continuum orbital, as dependent on the bond distance, and even with the unoccupied π* orbital in some cases. Within the framework ofdoi:10.1590/s0103-97332005000600008 fatcat:o2ufuucolbdnxggx6jxbmrir5a