Ab initio molecular dynamics study of solid nitromethane

Mark Tuckerman, Michael L. Klein

Research output: Contribution to journalArticle

Abstract

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
Volume283
Issue number3-4
StatePublished - Feb 6 1998

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nitromethane
Molecular dynamics
solid phases
vapor phases
molecular dynamics
geometry
molecules
Railroad cars
Gases
Experiments
Molecules
Geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio molecular dynamics study of solid nitromethane. / Tuckerman, Mark; Klein, Michael L.

In: Chemical Physics Letters, Vol. 283, No. 3-4, 06.02.1998, p. 147-151.

Research output: Contribution to journalArticle

Tuckerman, Mark ; Klein, Michael L. / Ab initio molecular dynamics study of solid nitromethane. In: Chemical Physics Letters. 1998 ; Vol. 283, No. 3-4. pp. 147-151.
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