A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO⁺

The spin-orbit coupling (SOC) calculations along the reaction pathway from FeO⁺(CH₄) to Fe⁺(CH₃OH) in methane hydroxylation by FeO⁺ were demonstrated. As such, the analysis of the SOC and the crossing seam will be useful for a deeper understanding of the spin state changes in transition-metal catalyzed reactions. It was also emphasized that the reconstruction of molecular orbitals and the deformation of molecular structures provide a change in the strength of SOC as well as in the potential energy.