Electronic energy levels of XCl 2–4[X = Mn, Co, Cu] calculated by conventional and Xα Hartree–Fock methods

Abstract

SCF m.o. calculations are reported for the molecules MnCl^2–₄, CoCl^2–₄ and CuCl^2–₄ at the SCF–Xα level and also at the ab initio gaussian level using a large basis set. The Xα results agree quite well with the observed ESCA ionisation energies and X-ray fluorescence energies, permitting assignments of the spectra to be made. Changes in electronic structure across the series are discussed.