Indo calculation of electronic spectra for transition metal complexes in the extended approximation of singly excited configurations

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. St. Petersburg State University. Translated fromZhurnal Struktumoi Khimii, Vol. 37, No. 2, pp. 195–205, March–April, 1996. Translated by I. Izvekova