Ab-initio calculations are performed for the ZnCl2 molecules, employing recently-developed pseudopotential methods. Two separate calculations are discussed, one treating the d-electrons explicitly, the other including the d's in the core. The description of the valence region seems satisfactory, with only negligible errors arising from the use of the pseudopotential. Comparison is made to the photoelectron spectrum, and to the ZnF2 molecule.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces