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 MnCl2–4, CoCl2–4 and CuCl2–4 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.