A theoretical study on the ionization of pyrrole with analysis of vibrational structure of the photoelectron spectra

摘要

Abinitiocalculations have been performed to study on the molecular structures and the vibrational levels of the lowhyphen;lying ionic states (2A2,2B1,2A1, and2B2) 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 lowhyphen;lying two ionic states are also presented and compared with the photoelectron spectrum. A number of new assignments of the photoelectron spectra are proposed.