Table 4.5 Limiting frequencies for the full X
2
ð Þ for the molecular
energetic materials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
Table 5.1 Optimisation parameters for the HMX and FOX-7 materials
investigated here . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162
Table 5.2 Band gaps for d-HMX as compared to those for b-HMX.
Band gaps are indicated as direct (D) or indirect (I), and are
reported in eV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163
Table 5.3 Comparison of simulated (C-point only) and experimental INS
frequencies for well-resolved peaks. Values are reported
in cm
-1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165
Table 5.4 BAM impact sensitivity results for a-FOX-7. A ‘go’ is
indicated as ✓ and ‘no-go’ by ✖ . . . . . . . . . . . . . . . . . . . . . . . . 168
Table 5.5 BAM impact sensitivity results for c-FOX-7. A ‘go’ is
indicated as ✓ and ‘no-go’ by ✖ . . . . . . . . . . . . . . . . . . . . . . . . 168
Table 5.6 Band gap values for the three polymorphs of FOX-7. Band
gaps are labelled as direct (D) or indirect (I) in each case, and
values are reported in eV . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170
Table 6.1 Summary of the up-pumping models considered for the
treatment of the organic EMs in Chap. 4 . . . . . . . . . . . . . . . . . . 180
xxx
List of Tables