Abstract
Semiempirical INDO-E/S calculations of [RuX6]q (X=NH3, q=+2, +3; X=CN−, q=−4, −3) complexes are performed to demonstrate that the MO relaxation in the electronically excited state can be taken into account by introducing certain double excitations into the configuration interaction matrix; the principles of selection of the excitations are discussed. The calculation results are compared with the experimental electronic absorption spectra.
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St. Petersburg State University. Translated fromZhurnal Struktumoi Khimii, Vol. 37, No. 2, pp. 195–205, March–April, 1996.
Translated by I. Izvekova
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Sizova, O.V., Panin, A.I., Baranovskii, V.I. et al. Indo calculation of electronic spectra for transition metal complexes in the extended approximation of singly excited configurations. J Struct Chem 37, 171–180 (1996). https://doi.org/10.1007/BF02591043
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DOI: https://doi.org/10.1007/BF02591043