Effect of Electric Field on ANTA

Abstract

The present study considers an insensitive explosive, ANTA, (5(3)-amino-3(5)-nitro-1H-1,2,4-triazole) which is optimized within the restrictions of DFT (B3LYP/cc-PVTZ and B3LYP/6-311++G(d,p)). The optimized structure is subsequently subjected to single-point semi empirical MNDO and/or PM3 level of calculations to visualize the effect of electric field which has been set to magnitudes of 0.001 and 0.01 au. Perturbations on the energy and dipole moment are investigated. Also, the directional effect of the field along the axes of inertia of the molecule has been investigated. Generally, the effect of the field is more pronounced along the principle axis of ANTA.