Ligand field splitting in square planar, trigonal bipyramidal, and octahedral structures by the diffuse charge model

Abstract

The electrostatic point charge model of the ligand field theory is extended by representing each ligand by 2635 points uniformly distributed at the position of the ligands. Application to a square planar, trigonal bipyramidal and octahedral structure is considered. The orders of d-orbitals are found to be the same as those based on the simple point charge model, for the examples examined. However, the centre of the splitting is at somewhat higher values in the diffuse charge model and the overall magnitude has decreased. Moreover the relative magnitude of the separation of individual d-orbitals has also been altered. The diffuse charge model thus introduces new features which merit attention.