Abstract
The electronic structure and ionization energies of chelate complexes were calculated for transition metals Sc, Ti, and V using the Hartree-Fock (HF)SCF ab initio approximations. As the number of d electrons increases in the series of these compounds, the sequence of HF orbitals does not agree any longer with the PES bands and with the data obtained in the density functional theory approximation. Using the configuration interaction (CI) method considerably improves agreement with experiment. For the vanadium complex containing an odd d electron in the ionized state, the HF orbitals become a rough approximation for the CI decomposition, hindering the interpretation of the ionic states.
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Original Russian Text Copyright © 2004 by V. I. Vovna and I. S. Osmushko
Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 651–659, July–August, 2004.
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Vovna, V.I., Osmushko, I.S. Quantum-chemical modeling of photoelectron spectra and electronic structure of tris-β-diketonates of 3d-metals Sc, Ti, V. J Struct Chem 45, 617–625 (2004). https://doi.org/10.1007/s10947-005-0036-3
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DOI: https://doi.org/10.1007/s10947-005-0036-3