A theoretical study on the first ionic state of benzene with analysis of vibrational structure of the photoelectron spectrum

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Abstract
Ab initio calculations have been performed to study the vibrational levels of the first ionic state (2 E 1g ) of benzene. The equilibrium molecular structure and vibrational modes of the state are presented. The theoretical ionization intensity curve including the vibrational structure is also presented and compared with the photoelectron spectrum. A number of new assignments of the photoelectron spectra are proposed.