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Ab initio configuration interaction (CI) calculations of the ground, electronically excited and the ionized states (cations) are reported for CuF 2  and CuCl 2 . The calculated results are compared with available experimental values of the UV spectrum of CuCl 2  and the ionization potentials obtained from the photoelectron spectrum of CuF 2 .

Ab initio CI Study of the Ground and Excited States of CuF 2 and CuCl 2