title: Comparative DFT study of crystalline ammonium perchlorate and ammonium dinitramide.
abstract: The electronic structure, vibrational properties, absorption spectra, and thermodynamic properties of crystalline ammonium perchlorate (AP) and ammonium dinitramide (ADN) have been comparatively studied using density functional theory in the local density approximation. The results shows that the p states for the two solids play a very important role in their chemical reaction. From the low frequency to high frequency region, ADN has more motion modes for the vibrational frequencies than AP. The absorption spectra of AP and ADN display a few, strong bands in the fundamental absorption region. The thermodynamic properties show that ADN is easier to decompose than AP as the temperature increases.
authors.affiliation: Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China. zhuwh@mail.njust.edu.cn
authors.forename: Weihua
authors.initials: W
authors.lastname: Zhu
authors.forename: Tao
authors.initials: T
authors.lastname: Wei
authors.forename: Wei
authors.initials: W
authors.lastname: Zhu
authors.forename: Heming
authors.initials: H
authors.lastname: Xiao