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

研究成果: ジャーナルへの寄稿記事

87 引用 (Scopus)

抄録

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.

元の言語英語
ページ(範囲)5872-5879
ページ数8
ジャーナルJournal of Chemical Physics
118
発行部数13
DOI
出版物ステータス出版済み - 4 1 2003

Fingerprint

Methane
Methanol
Orbits
methane
methyl alcohol
inversions
orbits
Hydroxylation
Molecular orbitals
Potential energy
Molecular structure
Transition metals
molecular orbitals
molecular structure
transition metals
potential energy

All Science Journal Classification (ASJC) codes

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

これを引用

@article{daf8358a097f4d00bb146da75e400ac2,
title = "A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO+",
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.",
author = "Yoshihito Shiota and Kazunari Yoshizawa",
year = "2003",
month = "4",
day = "1",
doi = "10.1063/1.1557192",
language = "English",
volume = "118",
pages = "5872--5879",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "13",

}

TY - JOUR

T1 - A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO+

AU - Shiota, Yoshihito

AU - Yoshizawa, Kazunari

PY - 2003/4/1

Y1 - 2003/4/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0037397034&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037397034&partnerID=8YFLogxK

U2 - 10.1063/1.1557192

DO - 10.1063/1.1557192

M3 - Article

VL - 118

SP - 5872

EP - 5879

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 13

ER -