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Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations
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Reilly, A. M., Habershon, Scott, Morrison, C. A. and Rankin, D. W. H. (2010) Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations. Journal of Chemical Physics , Vol. 132 (No. 9). 094502. doi:10.1063/1.3335817 ISSN 1089-7690.
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Official URL: http://dx.doi.org/10.1063/1.3335817
Abstract
Path-integral molecular dynamics (PIMD) simulations with an empirical interaction potential have been used to determine the experimental equilibrium structure of solid nitromethane at 4.2 and 15 K. By comparing the time-averaged molecular structure determined in a PIMD simulation to the calculated minimum-energy (zero-temperature) molecular structure, we have derived structural corrections that describe the effects of thermal motion. These corrections were subsequently used to determine the equilibrium structure of nitromethane from the experimental time-averaged structure. We find that the corrections to the intramolecular and intermolecular bond distances, as well as to the torsion angles, are quite significant, particularly for those atoms participating in the anharmonic motion of the methyl group. Our results demonstrate that simple harmonic models of thermal motion may not be sufficiently accurate, even at low temperatures, while molecular simulations employing more realistic potential-energy surfaces can provide important insight into the role and magnitude of anharmonic atomic motions.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 1089-7690 | ||||
Official Date: | March 2010 | ||||
Dates: |
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Volume: | Vol. 132 | ||||
Number: | No. 9 | ||||
Page Range: | 094502 | ||||
DOI: | 10.1063/1.3335817 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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