title: Hydrogen abstraction from the hydrazine molecule by an oxygen atom.
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.
authors.affiliation: Departamento de Química, Instituto Tecnológico de Aeronáutica , São José dos Campos, 12.228-900 São Paulo, Brazil.
authors.forename: Rene F K
authors.initials: RF
authors.lastname: Spada
authors.forename: Luiz F A
authors.initials: LF
authors.lastname: Ferrão
authors.forename: Roberta J
authors.initials: RJ
authors.lastname: Rocha
authors.forename: Koshun
authors.initials: K
authors.lastname: Iha
authors.forename: José A F F
authors.initials: JA
authors.lastname: Rocco
authors.forename: Orlando
authors.initials: O
authors.lastname: Roberto-Neto
authors.forename: Hans
authors.initials: H
authors.lastname: Lischka
authors.forename: Francisco B C
authors.initials: FB
authors.lastname: Machado