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

Link to Full Text

Share

COinS