Molecular-orbital theory of organometallic compounds. Part VII. A comparison of the 3d radical wave functions of the first transition series

Abstract

A comparison is made of the various radial wave functions available for the 3d atomic orbital of the first transition series. Selected outer and inner orbital properties such as Slater–Condon integrals and cusp values are compared. It is concluded, from comparisons of the overlap integrals S(2p_σ3d_σ) and S(2p_π3d_π) between the metal 3d orbital and carbon 2p orbital, that it is most advisable in calculations on organometallic systems in which the central metal atom is varied to employ the Watson or Richardson functions. For calculations of inner properties the former functions are essential.