Electronic structure and spectra of molecules of molybdenum- and tungsten dioxydihalides

The SCF -Xsub(α)SW method is used to calcUlate the energy spectrum, some one-electron properties and optical spectrUm of the MoO2Cl2 molecule. The electron spectra of molybdenum and tungsten dioxodibromides are measured and discussed. It is shown that with an increase in the degree of overlapping (DO) of spheres, the whole MO spectrUm (except for the two lower valent ones) while retaining the MO sequence, changes to an increase in the orbital energies. This increase does not exceed 0.3-0.4 eV for vacant MO and 0.1-0.2 eV for occUpied MO. The first ionization potentials (JP) of the MoO2Cl2 molecule has the value close to the values of the first IP in Mo- and W oxotetrachlorides. A comparison of the effective charges of atoms in MoO2Cl2 with those in Mo- and W oxotetrachlorides has shown that in MoO2Cl2 the negative charge of 0 and Cl atoms increases. The absorption spectrum of the MoO2Cl2 molecule consists of a large number of closely located overlapping bands. The theoretical absorption spectrum is shifted relative to the experimental spectrum to the short-wave side by 0.2-0.5 eV depending on the used parameters of overlapping spheres. In the experimental MoO2Cl2 absorption spectrum, two bands with 4.8 and 5.4 eV maxima are observ