A simple model potential for the description of H2 and its properties
Abstract
For a simple description of an H2 molecule, an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. Excitation energies, transition moments, and photo-electron spectra obtained with the model are in surprisingly good agreement with orientationally averaged, highly accurate H2 calculations. This encourages an extended application of the model to systems which are not dominated by dynamic two-electron interactions or depend on the orientation of the molecule.
- Publication:
-
Journal of Physics Conference Series
- Pub Date:
- November 2009
- DOI:
- 10.1088/1742-6596/194/8/082001
- Bibcode:
- 2009JPhCS.194h2001L