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

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Abstract

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.

Original languageEnglish
Pages (from-to)5872-5879
Number of pages8
JournalJournal of Chemical Physics
Volume118
Issue number13
DOIs
Publication statusPublished - Apr 1 2003

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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