Water-catalyzed gas-phase hydrogen abstraction reactions of CH3O2 and HO2 with HO2: a computational investigation

The gas-phase hydrogen abstraction reactions of CH(3)O(2) and HO(2) with HO(2) in the presence and absence of a single water molecule have been studied at the CCSD(T)/6-311++G(3d,2p)//B3LYP/6-311G(2d,2p) level of theory. The calculated results show that the process for O(3) formation is much faster...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2011-01, Vol.13 (46), p.20794-20805
Hauptverfasser:	Zhang, Tianlei, Wang, Wenliang, Zhang, Pei, Lü, Jian, Zhang, Yue
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Catalysis Catalysts Channels Chemistry Computation Exact sciences and technology General and physical chemistry Mathematical analysis Physical chemistry Rate constants Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Online-Zugang:	Volltext
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