Localized hole effects in inner-shell excitation
Abstract
Ab initio calculations of valence shell ionization potentials have shown that orbital relaxation and correlation differences usually make contributions of comparable magnitude. In marked contrast to this observation is the situation for deep core ionization, where correlation differences (approx. 1 eV) play a relatively minor role compared to orbital relaxation (approx. 20 eV). Theoretical calculations have shown that this relaxation is most easily described if the 1s-vacancy created by a K-shell excitation is allowed to localize on one of the atomic centers. For molecules possessing a center of inversion, this means that the molecular orbitals that best describe the final state do not transform as any irreducible representation of the molecular point group. Further calculations on N2, as well as analogous investigations of 1s/sub N/ (FEMALE) (LC OMEGA)* excitation in NO and N2O were examined. The generalized oscillator strengths display a striking similarity and point to the essential correctness of the localized hole picture for N2.
- Publication:
-
Presented at the Intern. Symp. on Wavefunctions and Mech. from Electron Scattering Processes
- Pub Date:
- October 1983
- Bibcode:
- 1983wmes.symp...24R
- Keywords:
-
- Excitation;
- Fine Structure;
- Holes (Electron Deficiencies);
- Nitrogen;
- Nitrogen Oxides;
- Broken Symmetry;
- Molecular Orbitals;
- Molecular Relaxation;
- Oscillators;
- Polarization (Charge Separation);
- Valence;
- Wave Functions;
- Solid-State Physics