@article{6226e2aa8acb4dd0978f9af8a2d5e275,
title = "Ab initio molecular dynamics study of solid nitromethane",
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.",
author = "Tuckerman, {Mark E.} and Klein, {Michael L.}",
note = "Funding Information: It is our pleasure to acknowledge J. Hutter and M. Parrinello for sharing with us the Car–Parrinello MD code used in this study. We would also like to thank D. Marx and K. Laasonen for many useful discussions. We would also like to acknowledge support from NSF grants # ASC95–04076 and # CHE96-23017. All calculations were performed either on site at the Center for Molecular Modeling or at the Cornell Theory Center using IBM SP2 parallel machines under MetaCenter Allocation MCA 93S020.",
year = "1998",
month = feb,
day = "6",
doi = "10.1016/S0009-2614(97)01363-8",
language = "English (US)",
volume = "283",
pages = "147--151",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3-4",
}