Generalized multistructural calculation of the optical and generalized oscillator strengths for inner-shell excitations in N2.

Abstract

The effect of orbital relaxation, hole localization, and electron correlation on the transition energy, optical oscillator strength (OOS), and generalized oscillator strength (GOS) for the (1${\mathrm{\ensuremath{\sigma}}}_{\mathit{u}}$\ensuremath{\rightarrow}1${\mathrm{\ensuremath{\pi}}}_{\mathit{g}}$,1${\mathrm{\ensuremath{\sigma}}}_{\mathit{g}}$\ensuremath{\rightarrow}1${\mathrm{\ensuremath{\pi}}}_{\mathit{g}}$) process in nitrogen has been examined using the generalized multistructural (GMS) wave function. It is shown that the transition energy is largely affected by hole localization while for the GOS and OOS orbital relaxation effects dominate. The behavior of the GOS as a function of the transferred momentum is very well described by the GMS wave function, in the first Born approximation, for small and medium values of the transferred momentum ${\mathit{k}}^{2}$.