Correlation between Zero-Field Splitting and Site Distortions of Cr³⁺ Ions in NH₄Cl:Cr³⁺ System: a Complete Energy Matrix Study

A theoretical method for investigating the inter-relation between the electronic and molecular structures of 3d³ configuration ions in a tetragonal ligand field is established on the basis of the 120×120 complete energy matrices. Using this method, the local structure parameters of two tetragonal Cr³⁺ centers in the NH₄Cl:Cr³⁺ system are determined. Furthermore, the relations between the molecular symmetry and the ligand field symmetry are discussed.