Magnetic Transition of Wurster's Blue Perchlorate. II. Theoretical Considerations

Abstract

A theoretical discussion is given of the low-temperature phase of Wurster's blue perchlorate. The suggested disproportionation of the TMPD+ ions can be simulated by the introduction of an inequivalence potential in an SCMO calculation of the ionic dimer. The value of this potential, as well as its consequences for the electronic absorption spectra is discussed. A calculation of the energy difference between high- and low-temperature phase is given suggesting this difference to be almost zero, thus making a phase transformation possible.