Photoionization of pyrrole from the $$B_2$$ state: a computational study on the effects of Rydberg–valence mixing
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DOI: 10.1007/s00214-020-02649-1
Abstract: Does the optically bright $$B_2(\pi \rightarrow \pi ^*)$$ transition in pyrrole correspond to an inter-valence or to a mixed valence–Rydberg transition? State-of-the-art electronic structure methods provide inconclusive results and relegate the answer to future time-resolved… read more here.
Keywords: state; state computational; valence; pyrrole state ... See more keywords