Thermochemistry and kinetics of the reaction

Thermochemical and kinetics properties of the hydrogen abstraction and addition processes of the trans - N 2 H 2 + N reaction were computed using high-level ab initio and DFT approximation methods with aug-cc-pVXZ (X = T,Q) basis set. The CCSD (T)/CBS//BB1K/aug-cc-pVTZ results for classical barrier height are 13.1 and 15.0 kcal/mol for the abstraction and addition reactions, respectively. The thermal rate constants were calculated using the dual-level direct dynamics by variational transition state theory with the BB1K potential energy surface and thermochemical properties corrected with the CCSD (T)/CBS//BB1K/aug-cc-pVTZ results. The rate constants calculated show that the variational and tunneling effects play a relevant role only for the abstraction reaction.