The dynamical behavior of solid nitromethane has been studied using the Car-Parrinello ab initio molecular dynamics scheme. The optimized geometry of the molecule in the gas and solid phases is shown to be in good agreement with experiment. The frequency spectrum and barrier to methyl group rotation have been determined at T=0 K and T=285 K and also accord well with experiment.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry