Abstract
Ab initio calculations have been performed to study on the molecular structures and the vibrational levels of the low-lying ionic states (2A2, 2B1, 2A1, and 2B2) of pyrrole. The equilibrium molecular structures and vibrational modes of these states are presented. The theoretical ionization intensity curves including the vibrational structure of the low-lying two ionic states are also presented and compared with the photoelectron spectrum. A number of new assignments of the photoelectron spectra are proposed.
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