Charge and spin distributions of copper and silver porphine

D. E. Ellis*, Ziva Berkovitch-Yellin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

Electronic energy levels and charge and spin distributions for copper and silver porphine (CuP, AgP) have been calculated, using the one-electron Hartree-Fock-Slater theory. Calculated spectroscopic properties are compared with the available optical, photoelectron, and hyperfine data and with previous theoretical efforts. Using density difference contour maps and a Mulliken population analysis based upon the LCAO variational expansion of the eigenfunctions, we verify and make quantitative traditional ideas about bonding and charge transfer in these systems. In contrast with a recent MS-Xα calculation on CuP, we find a ground state level structure essentially in agreement with semiempirical extended Hückel calculations of Zerner and Gouterman. Detailed x-ray and neutron scattering experiments are desirable to verify extended features of the charge and magnetization density.

Original languageEnglish (US)
Pages (from-to)2427-2435
Number of pages9
JournalThe Journal of Chemical Physics
Volume74
Issue number4
DOIs
StatePublished - 1981

ASJC Scopus subject areas

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

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