Calculation of the vibrational spectra of α-RDX using the grimme DFT potential

Abstract

The density-functional theory (DFT) potential by Grimme has been proposed for describing longrange dispersion corrections. This potential has been implemented into the CRYSTAL09 program and used to calculate the vibrational spectra in α-RDX at equilibrium. The frequencies and intensities are reported and compared with prior theory and experiment where possible. © 2012 American Institute of Physics.