Density Functional Calculations on the Geometries and Dissociation Energies of [M(H2O)6]2+ Ions. M2+ = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+

Abstract

Abstract Full geometry optimizations have been carried out on high-spin hexaaqua complexes of Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ by the local spin density functional method with non-local corrections using Gaussian-type basis sets. The octahedral molecular arrangement around the Mn2+, Ni2+, and Zn2+ ions optimized were regular, whereas those around the Cr2+, Fe2+, Co2+, and Cu2+ ions were distorted with significant differences in the three kinds of M-O distances. The Jahn-Teller distortion for the Fe2+ and Co2+ complexes was firstly found in the field of computational geometry optimization.