Properties of a 5T2 in iron(II) under the action of arbitrary‐symmetry ligand fields and spin‐orbit coupling: II. On the electric field gradient and susceptibility tensor

Abstract

AbstractThe susceptibility tensor χ and the EFG have been treated for a 5T2, ground state of highspin iron(II) under the action of an arbitrary symmetry ligand field and spin‐orbit coupling λL·S. It is shown that the combined evaluation of χ‐tensor and EFG can be split into two nearly independent parts, in one for the determination of the orbital eigenstates from the relative orientation of the χ‐tensor and EFG and in another for the determination of the energy splittings of the orbital states, spin‐orbit coupling constant, and covalency. The determination of the orbital states does not involve the diagonalization of the 15 × 15 matrix of the Hamiltonian of the ligand field and λL·S. The second part is simplified by the fact that all calculations can be done as if the orbital states were those of D2 symmetry, i.e. |yz〉, |xz〉, |xy〉. Furthermore it is discussed that the rhombic symmetries D2 and D′2 and the twofold symmetries C2, and C′2 (e.g. trans and cis configuration) can be differentiated from χ‐tensor and EFG data.