Inner-shell excitation of NO2-near-threshold structure

Abstract

The authors present a theoretical study on the near-threshold structure due to inner-shell excitation of the NO2 molecule, based on the multiple scattering self-consistent-field method, which agrees with recent experimental measurements. More specifically, the authors elucidate the following three points. (i) The dynamics of the interactions between the excited electron and the residual molecular ion, (ii) the physical origin of the shape resonance as an antibonding molecular orbital, (iii) the near-threshold structure due to antibonding molecular orbitals which can serve as a probe to study the orientations of the absorbed molecules.