Photoelectron and optical spectra of TiCl4 and VCl4

T. Parameswaran*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2088-2095
Number of pages8
JournalThe Journal of Chemical Physics
Volume58
Issue number5
DOIs
StatePublished - Jan 1 1973

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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