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- W2028698593 abstract "Abstract Comparison of the ultraviolet photoelectron spectra of carbon monoxide and carbonyl sulphide shows that the 1 2π state of CO occurs at lower energy than the ≈1 2π, state of SCO. This is contrary to the prediction of SCF LCAO MO calculations based on Koopmans' theorem. Reasons are presented to show that improved calculations probably cannot predict the correct order of ionic states for SCO as long as Koopmans' theorem is employed." @default.
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- W2028698593 date "1974-07-01" @default.
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- W2028698593 title "Some comments on a “breakdown” 1n Koopmans' theorem" @default.
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- W2028698593 doi "https://doi.org/10.1016/0009-2614(74)90227-9" @default.
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