Spectrochemical features of certain brisant explosives in the vapor state

Abstract

IR-absorption spectra of TNT, RDX, and PETN molecules in the vapor state have been analyzed over wide ranges of frequencies (3500–500 cm−1) and temperatures (293–383 K) with assignment of the bands observed. Up-to-date methods of quantum chemistry were employed for the determination of equilibrium geometrical configurations of explosive molecules and calculation of fundamental vibrational frequencies. Absorption cross-sections and coefficients have been estimated for the strongest bands in the IR-spectra of TNT, RDX, and PETN in the vapor state. To refine the physicochemical processes occurring during heating and evaporation of TNT, RDX, and PETN, as well as to determine and identify their characteristic volatile components, subTHz- and mass-spectra of these explosives have been studied.