Abstract
The Jorgensen [16] and Ros-Cotton [9, 10] methods have been used to calculate the electronic structure of VO(OH2) 2+5 . The results are compared with those obtained from the simple Wolfsberg-Helmholz method and with the electronic absorption spectra. Good agreement with the experimental data is obtained in the latter case. When calculating the transition energies associated with charge transfer, we took into account the interaction of an excited electron with the effective charges in the complex and the redistribution of these charges when the excited state is populated.
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Nikolov, G.S., Yatsimirskii, K.B. The electronic structure of the aqua-oxo complex of vanadium(IV). Theor Exp Chem 5, 389–395 (1972). https://doi.org/10.1007/BF00524566
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DOI: https://doi.org/10.1007/BF00524566