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- W2321274063 abstract "Thermochemical and kinetics properties of the hydrogen abstraction from the hydrazine molecule (N2H4) by an oxygen atom were computed using high-level ab initio methods and the M06-2X DFT functional with aug-cc-pVXZ (X = T, Q) and maug-cc-pVTZ basis sets, respectively. The properties along the reaction path were obtained using the dual-level methodology to build the minimum energy path with the potential energy surface obtained with the M06-2X method and thermochemical properties corrected with the CCSD(T)/CBS//M06-2X/maug-cc-pVTZ results. The thermal rate constants were calculated in the framework of variational transition-state theory. Wells on both sides of the reaction (reactants and products) were found and considered in the chemical kinetics calculations. Additionally, the product yields were investigated by means of a study of the triplet and singlet surfaces of the N2H4 + O → N2H2 + H2O reaction." @default.
- W2321274063 created "2016-06-24" @default.
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- W2321274063 date "2014-09-23" @default.
- W2321274063 modified "2023-10-13" @default.
- W2321274063 title "Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom" @default.
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- W2321274063 doi "https://doi.org/10.1021/jp507784n" @default.
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