Theoretical Study of the Optical Absorption, Mössbauer, and EPR Spectra of Fe²⁺ Ion in Orthopyroxene

Abstract

Abstract The optical absorption, Mössbauer, and EPR spectra of Fe 2+ ion in orthopyroxene, (Mg, Fe)SiO 3 , are theoretically studied using the approximated SCF d‐orbit of Fe 2+ proposed by Zhao and Du. Most of the optical absorption spectra, especially the bands which have not been considered in past works, are assigned uniformly, and the Mössbauer data are fitted satisfactorily using these calculated values of the spectra. In addition, a comparison of EPR zero‐field splitting between the theoretical results and the experimental value shows that the contribution of the triplet of the Fe 2+ ion in crystal is important for the zero‐field splitting.