Recently developed ab initio pseudopotentials are employed to examine the molecular electronic structure of ZnF2 in an LCAO‐HF treatment. Comparison with a previous all‐electron study reveals excellent agreement. Comparison with a pseudopotential treatment of ZnCl2 shows, as expected, that the fluoride is far more ionic than the chloride; this seems to arise largely from more halide participation in the a2u nonbonding orbital.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry