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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry