IR-absorption spectra of TNT, RDX and PETN molecules in a vapor state have been analyzed over a wide range of frequencies (3500-500 cm-1) and temperatures (293-383°K) with assignment of the observed bands. Modern methods of quantum chemistry were employed for determination of equilibrium geometrical configurations of explosive molecules and calculation of fundamental vibrational frequencies. Magnitudes of cross-sections and absorption coefficients have been estimated for the most intensive bands in IR-spectra of TNT, RDX, and PETN in a vapor state. With a view of improvement of the physicochemical processes occurring during heating and evaporation of TNT, RDX, and PETN, as well as determination and identification of their characteristic volatile components, subTHz- and mass-spectra of these explosives have been studied.
explosives, TNT, RDX, and PETN molecules, IR-absorption spectra, vibrational frequencies, subTHz- and mass-spectra, absorption coefficient, cross-section, volatile components, methods of quantum chemistry