The inelastic neutron scattering spectra of α-3-amino-5-nitro-1,2,4-2H-triazole:: Experiment and DFT calculations

The inelastic neutron scattering (INS) spectrum of alpha-3-amino-5-nitro-1,2,4-triazole is presented through 1200 cm(-1). A comparison of the INS spectrum with an isolated molecule B3LYP/6-311G** calculation reveals generally good frequency and intensity agreement with two notable differences in intensity. Periodic density functional theory (DFT) calculations are employed to determine whether the intermolecular hydrogen bonding is the origin of these differences between the B3LYP/6-311G** and INS spectrum. (C) 2005 Elsevier B.V. All rights reserved.