A theoretical investigation of the electronic reorganization processes accompanying core ionization in the isomeric molecules HCN, HNC and HNO, HON

Abstract

The two pairs of isomeric molecules HCN, HNC and HNO, HON have been investigated by ab initio LCAO MO SCF methods within the Hartree—Fock formalism for both ground and core ionized states. Although varying only slightly in total computed energy it is shown that substantial differences in the core hole state spectra are expected. A detailed analysis of the electronic reorganization processes accompanying core ionization in these species is given in terms of the single orbital contributions to the total relaxation energies.