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

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  • Kouichi Takeshita
    Faculty of Bioindustry, Tokyo University of Agriculture, Abashiri, Hokkaido 099-24, Japan

Abstract

<jats:p>Ab initio calculations have been performed to study the vibrational levels of the first ionic state (2E1g) 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.</jats:p>

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