Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591724 | Journal of Molecular Structure: THEOCHEM | 2005 | 4 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
J.A. Ciezak, S.F. Trevino,