The 4d, 5s,and 5p Orbitals of Rhodium

The 4d, 5s, and 5p orbitals of rhodium have been studied by semiempirical molecular orbital calculations for a Rh2 molecule. Overlap populations, overlap energy, and orbital energies were computed as functions of the orbital exponents of Slater type atomic orbitals. This study was prompted by extremely unsatisfactory results obtained attempting to predict electronic spectra, structure, and bonding in a number of rhodium complexes using analytic atomic orbitals deduced1 from accurate Hartree-Pock(HF) atomic calculations. “These reference calculations considered only the atomic configuration (4d)⁷(5s)² for rhodium.