Journal of Physical Chemistry A, Vol.105, No.2, 465-470, 2001
Tetrazane: Hartree-Fock, Gaussian-2 and-3, and complete basis set predictions of some thermochemical properties of N4H6
Optimized geometries, vibrational frequencies, conformation energies, heats of formation, and proton affinities for tetrazane, H2N-NH-NH-NH2, are determined using various-level ab initio methods. Consequences for tetrazane's role as a high-energy material are discussed.