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SCF CI calculations of the K-shell ionization potential of carbon in methane and in the fluoromethanes
Authors:B Levy  PH Millie  J Ridard  J Vinh
Institution:Laboratoire de Chimie, ENSJF, 1, rue Maurice Arnoux, 92120 Montrouge France
Abstract:The vertical ionization potentials of the K-shell of carbon have been calculated in CH4, CH3F, CH2F2, CHF3 and CF4. The ab initio SCF CI approach has been used for the first three compounds with an attempt to rationalize the choice of the atomic orbital basis sets. The ionization potentials of CHF3 and CF4 have been extrapolated from the proceeding results. The effect of the CI cannot be neglected in either of these compounds, but it can in CH4.
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