Calculation of RDX molecular crystal geometry and vibrational frequencies under hydrostatic pressure
Document Type
Conference Proceeding
Publication Date
12-1-2007
Abstract
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.
Publication Title
AIP Conference Proceedings
Recommended Citation
Slough, W.,
&
Perger, W.
(2007).
Calculation of RDX molecular crystal geometry and vibrational frequencies under hydrostatic pressure.
AIP Conference Proceedings,
955, 417-420.
http://doi.org/10.1063/1.2833080
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8867
