Electronic energy levels of XCl2–4[X = Mn, Co, Cu] calculated by conventional and Xα Hartree–Fock methods
- 1 January 1978
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 74, 681-687
- https://doi.org/10.1039/f29787400681
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.Keywords
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