Ab initio molecular dynamics study of solid nitromethane

Mark E. Tuckerman, Michael L. Klein

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Pages (from-to)147-151
Number of pages5
JournalChemical Physics Letters
Issue number3-4
StatePublished - Feb 6 1998

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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