Ground State Properties of CsCoCl3
William B. Euler, Barry B. Garrett, Journal of Physics and Chemistry of Solids, 1981, 42, 7 – 12
Abstract
The electronic spectra of CsCoCl3 are fit to a Hamiltonian that includes terms for interelectron repulsion, octahedral and trigonal crystal fields, and spin-orbit coupling. The fit adequately accounts for both the optical spectrum and the electronic Raman spectrum. The fitted parameters give empirical estimates of the radial expectation values 〈r–1〉 and 〈r–3〉 as well as the charge on the cobalt. The ground state wave functions generated from the fit are used to calculate the following properties: parallel and perpendicular g factors, Co hyperfine field, 59Co quadrupole splitting, anisotropy of magnetic exchange, the magnetic moment of Co2+, and the spin flop field. The agreement between calculated and observed values for this variety of independently obtained properties is reasonable in all cases.