The molecular structure and inelastic neutron scattering spectra of 2,6-Diamino-3,5-dinitropyrazine

Using solid-state density functional theory (DFT) and inelastic neutron scattering (INS), we have studied the structural and vibrational properties of the energetic material, 2,6-Diamino-3,5-dinitropyrazine (ANPZ). The molecular geometry and vibrational spectra are compared to those obtained from DMol3 calculations using the BLYP and BP functionals with the dnd numerical basis set (BLYP/dnd and BP/dnd). In most cases, good agreement was found between the calculated and experimental molecular geometries and vibrational frequencies. In particular, we find the BLYP/dnd method to be slightly superior to the BP/dnd approach for molecular vibrations. © 2005 Elsevier B.V. All rights reserved.