THEORETICAL INVESTIGATION OF THE F1S LINE IN X-RAY PHOTOELECTRON-SPECTRA OF PF5 AND XEF6 MOLECULES

On the basis of the comparison of results of calculations on the core level energies of PF5 and XeF6 molecules by the discrete variational Xα-method and experimental data it is shown that an anomalous broadening of the F1s line in the X-ray photoelectron spectra of these molecules is due to the presence of two groups of non-equivalent fluorine atoms in the main geometrical configuration of the molecules. In particular, our investigation confirms a suggestion that the XeF6 molecule possesses a geometry distorted from the most symmetric octahedral configuration to C3v symmetry. It is concluded that in the absence of satellite contributions in the main F1s line of the fluorine-containing molecules the anomalous broadening of the line testifies to the presence of non-equivalent fluorine atoms in the main geometrical configuration of such molecules. © 1990.