Es. Fomin et Vv. Murakhtanov, STRUCTURE OF THE X-RAY-EMISSION CUL-ALPHA-LINE IN YBA2CU3O7-DELTA ANDCUO BASED ON THE SCF X-ALPHA-SW CALCULATION, Journal of structural chemistry, 34(4), 1993, pp. 491-496
Using the SCF Xalpha-SW method we have calculated the final states of
the X-ray Lalpha-transition of the CuO46- cluster modeling the nearest
environment of the copper atom (one of two types) in YBa2Cu3O7-delta
and the nearest environment of copper in CuO. The energies of transiti
ons forming the Lalpha-spectrum (with or without many-electron excitat
ions) have been calculated. It has been shown that for interpretation
of the main singularities of the X-ray emission Lalpha-spectrum, not o
nly should the Coster-Kronig transitions be considered but also the sh
ake-up excitation 2b1g --> 3b1g processes and the multiple ionization
satellites 3p-1. An experimental scheme has been suggested that allows
separation of the effects of different many-electron processes on the
Lalpha-spectrum.