The photoelectron and optical spectra of TiCl4 and VCl 4 are investigated within the framework of the Hartree-Fock-Slater model. The sensitivity of these spectra to choice of atomic configuration (in a nonself-consistent model) and exchange scaling parameter a is explored, making use of a discrete variational method previously reported. It is shown that values of a can be found to match both ionization potentials and optical transitions fairly well in the simplified one electron model based on superimposed atomic charge densities. Results of self-consistent field models are presented, and the relationship to more rigorous theories is discussed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry