The degree of localization of inner-shell excited states of N₂, CO₂and C₂H₂molecules from generalized multistructural calculations

The degree of localization of inner-shell excitations is studied using the generalized multistructural (GMS) wavefunction. The results of the calculations indicate that, for the molecules considered, the inner-shell hole states exhibit a great deal of localization (78% for N2, 60% for C2H2 and 86% for CO2, 1s(0) hole) and that the degrees of localization are consistent with the difference in nuclear charges.