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

Summary Ab initio calculations have been performed to study on the molecular structures and the vibrational levels of the low-lying ionic states (²A₂ and²B₁) of furan. The equilibrium molecular structures and vibrational modes of these states are presented. The theoretical ionization intensity curves including the vibrational structures 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.