Vibrational energy redistribution in crystalline nitromethane simulated by ab initio molecular dynamics.

ABSTRACT: Ab initio molecular dynamics simulations (AIMD) are systematically performed to study the Vibrational Energy Redistribution (VER) in solid nitromethane (NM) by combining normal mode decomposition and short-time Fourier transform technique. After the selective excitations of all fourteen intramolecular vibrational modes above 400 cm^-1, four three-dimensional (3D) excitation and detected vibrational spectra are obtained. The evolution of the kinetic energy proportion of all vibrations are also given and discussed quantitatively. These results show that, as the daughter modes, NO₂ symmetric stretches, CH₃ stretches and bends are usually excited quickly and relatively conspicuously compared with the other vibrations. Interestingly, we found that, althoug

SUBMITTER: Lu M 

PROVIDER: S-EPMC8695419 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature