G2, G3, and complete basis set calculations on the thermodynamic properties of triazane
As a follow-up study to our study on tetrazane (N4H6), we present computed thermodynamic properties of triazane (N3H5). Calculated properties include optimized geometries, infrared vibrations, enthalpy of formation, enthalpy of combustion, and proton affinities. We have also mapped the potential energy surface as the molecule is rotated about the N-N bond. We have predicted a specific enthalpy of combustion for triazane of about -20 kJ g(-1).
g2 g3 thermodynamic properties triazane cbs-qb3 cbs-apno high energy materials