124
4 Vibrational Up-Pumping in Some Molecular Energetic Materials
Fig. 4.4 Inelastic neutron scattering spectra for NTO and TATB at 10 K. The experimental pattern
(black) is given, in comparison to (blue) simulated INS spectra at three different sampling densities
of the Brillouin zone. Only the first quantum events are simulated. Figure from Ref. [64], https://
doi.org/10.1039/C9TA06209B. Copyright CC-BY
of these molecular materials is well reproduced by the simulations, particularly in
the low frequency regions. DFT therefore appears capable of producing an accurate
description of not only the zone-centre frequencies, but of the dispersion relationship
through the Brillouin zone for these types of materials. The vibrational structures
used herein can therefore be taken as representative of the true materials.
4 Vibrational Up-Pumping in Some Molecular Energetic Materials
Fig. 4.4 Inelastic neutron scattering spectra for NTO and TATB at 10 K. The experimental pattern
(black) is given, in comparison to (blue) simulated INS spectra at three different sampling densities
of the Brillouin zone. Only the first quantum events are simulated. Figure from Ref. [64], https://
doi.org/10.1039/C9TA06209B. Copyright CC-BY
of these molecular materials is well reproduced by the simulations, particularly in
the low frequency regions. DFT therefore appears capable of producing an accurate
description of not only the zone-centre frequencies, but of the dispersion relationship
through the Brillouin zone for these types of materials. The vibrational structures
used herein can therefore be taken as representative of the true materials.