Calculation of RDX molecular crystal geometry and vibrational frequencies under hydrostatic pressure
First-principles calculations of the effects of hydrostatic pressure on RDX are performed using the all-electron CRYSTAL06 program. The lattice constants and optimized internal coordinates are simultaneously obtained at ambient pressure and hydrostatic pressure up to 2.9 GPa. The vibrational frequencies as a function of pressure are also calculated and compared with experimental results from the literature. © 2007 American Institute of Physics.
AIP Conference Proceedings
Calculation of RDX molecular crystal geometry and vibrational frequencies under hydrostatic pressure.
AIP Conference Proceedings,
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