A theoretical study on the ionization of thiophene with analysis of vibrational structure of the photoelectron spectra Original Research Article

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