Propellants Explosives Pyrotechnics, Vol.23, No.4, 172-178, 1998
Molecular modeling of tetrazene decomposition
Semi-empirical quantum mechanic code PM3 was used to model the tetrazene decomposition. This was simulated by breaking the bond between the tetrazoyl group and azoaminoguanidinyl group (AAG). One-dimensional and two-dimensional potential energy maps were calculated, from which activation energy and activation entropy were derived. Those calculated values compared favorably to the experimental values.