Ligand field analysis of the 3d^N ions at orthorhombic or higher symmetry sites

Authors:

• Y. Yeung,
• Czesław Zygmunt Rudowicz

Abstract

A computer package has been developed to calculate the energy levels and the ligand field states for a full Hamiltonian including the electrostatic terms, Trees correction, the spin-orbit interaction and the ligand field interactions within the 3d^N configuration (N = 2 to 8). The program can deal with various cubic and non-cubic site symmetries of the 3d ion, namely the tetragonal, trigonal and orthorhombic ones. The package may be very useful in analyzing the EPR spectra of 3d^N ions and in correlating the ligand field parameters with spin Hamiltonian parameters derived from the orbital singlet states for some F-term (S = 1, 3 2) and S-term (S = 5 2) ions as well as the 3d⁴ and 3d⁶ ions with high-spin S = 2. Numerous examples of these ions in various crystals exist in the literature. Other spin states arising from strong ligand fields can also be dealt with. © 1992.