Abstract
Ab initio calculations have been performed to study the molecular structures and the vibrational levels of the low-lying eight ionic states (2B2u, 2B2g, 2Au, 2B3u, 2B1g, 2Ag, 2B1u, and 2B3g) of tetrachloroethylene. 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 eight ionic states are also presented and compared with the photoelectron spectrum. Some new assignments of the photoelectron spectra are proposed.
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