Ab initiomolecular orbital calculations of transition metal complexes
- 1 September 1972
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 24 (3) , 497-509
- https://doi.org/10.1080/00268977200101641
Abstract
The electronic structure of the ground states of the permanganate, chromate and vanadate ions are studied by ab initio SCF-MO calculations in a near double-zeta basis. The X-ray emission spectra of these ions are interpreted with the aid of the calculations, which, together with their X-ray photoelectron spectra reported here, allows an ordering of the molecular orbitals to be deduced.Keywords
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