Materials Gateway
Resource Center
Login button
 Open/CloseSend Us Your Feedback

The Inelastic Neutron Scattering spectrum of 2,4-Dinitroimidazole and the Reproduction of Its Solid-State Features by Periodic DFT methods

Author(s):
Jennifer A Ciezak, Samuel F. Trevino

The inelastic neutron scattering spectra of 2, 4 –Dinitroimidazole (24DNI) are presented from 25 to 1200 cm-1. Direct comparisons were made to the experimental spectra using solid-state calculation methods at the BLYP/dnd, BP/dnd, and PWC/dnd theory levels. Comparison of the observed and calculated INS spectra revealed that the BLYP/dnd calculations provide the best description of the experimental INS spectrum. In addition, the six experimental lattice vibrations were assigned. The first overtone of the lattice vibration with the highest vibrational energy is nearly degenerate with one of the fundamental vibrations, suggesting the possibility of a “doorway mode”.

Member Price: $0; Non-Member Price: $25.00
Track ID:
Paper #: 0896-H05-02
DOI: