New insights into the two catalyst cycles of the Pt +-catalyzed oxidation of methane by oxygen: Spin-orbit coupling, spin-inversion probabilities, and kinetic information

Computational and Theoretical Chemistry

Volumn 989, Issue , 2012, Pages 75-85

  Xu, Xiang ^a   Li, Yi ^b   Qu, Baohan ^a   Du, Lin ^c  

^a QINGDAO AGRICULTURAL UNIVERSITY   (China)

^b FUZHOU UNIVERSITY   (China)

^c UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

DFT; Energetic span; Landau Zener type theory; Spin orbit coupling (SOC)

Indexed keywords

EID: 84859952222     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.03.013     Document Type: Article

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