Study on atoms with vacancies

In order to interpret X-ray absorption and emission spectra, one should know the wave functions for atoms with vacancies into inner shells. Methods of orthogonalizing the wave functions for an atom of the s-shell vacancy and for a lower energy state of the ns/n+1/s2 type configuration have been considered. Nonorthogonal radial orbitals have been used. An expression for the overlapping integral of the atomic wave functions through one-electron radial orbitals has been derived. Parameters for the generalization of hydrogen-like analytical variational radial orbitals and energy of F, Ne+, and Na2+ in the 1s2s22p6 configuration have been determined. The results obtained have been compared with calculations by other authors and with experimental values, which testifies to the validity of the approximation used for calculations of atoms with vacancies