Effect of impurities on optical properties of pentaerythritol tetranitrate

Abstract

Despite numerous efforts, the electronic nature of initiation of high explosives to detonation in general and mechanisms of their sensitivity to laser initiation in particular are far from being completely understood. Recent experiments show that Nd:YAG laser irradiation (at 1064nm) causes resonance explosive decomposition of PETN samples. In an attempt to shed some light on electronic excitations and to develop a rigorous interpretation to these experiments, the electronic structure and optical properties of PETN and a series of common impurities were studied. Band gaps (S 0→S 1) and optical singlet-triplet (S 0→T 1) transitions in both an ideal material and PETN containing various defects were simulated by means of state-of-the-art quantum-chemical computational techniques. It was shown that the presence of impurities in the PETN crystal causes significant narrowing of the band gap. The structure and role of molecular excitons in PETN are discussed. © 2012 American Institute of Physics.