Electronic structure and x-ray and photoelectron spectra of chromium, molybdenum, and nickel carbonyls

Calculations of the electronic structure of chromium hexacarbonyl, molybdenum hexacarbonyl, and nickel tetracarbonyl have been carried out by the SCF-Xα-SW method. Calculated profiles of the x-ray emission, x-ray absorption, and photoelectron spectra have been constructed and compared with the experimental data. The influence of re-emission transitions on the formation of the emission spectra has been investigated. The question of the participation of the outer s and p orbitals of the metal atoms in the chemical bonding has been discussed. It has been established that the Xα-SW method makes it possible to reproduce a large body of measured spectroscopic parameters for the complexes studied