HydrogenAbstraction from the Hydrazine Molecule byan Oxygen Atom.

Thermochemicaland kinetics properties of the hydrogen abstractionfrom the hydrazine molecule (N2H4) by an oxygenatom were computed using high-level ab initio methods and the M06-2XDFT functional with aug-cc-pVXZ (X = T, Q) and maug-cc-pVTZ basissets, respectively. The properties along the reaction path were obtainedusing the dual-level methodology to build the minimum energy pathwith the potential energy surface obtained with the M06-2X methodand thermochemical properties corrected with the CCSD(T)/CBS//M06-2X/maug-cc-pVTZresults. The thermal rate constants were calculated in the frameworkof variational transition-state theory. Wells on both sides of thereaction (reactants and products) were found and considered in thechemical kinetics calculations. Additionally, the product yields wereinvestigated by means of a study of the triplet and singlet surfacesof the N2H4+ O → N2H2+ H2O reaction. [ABSTRACT FROM AUTHOR]