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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry