Charge and spin distributions of copper and silver porphine

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 spectroscopicproperties 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.