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Simulating thermal motion in crystalline phase-I ammonia
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Reilly, A. M., Habershon, Scott, Morrison, C. A. and Rankin, D. W. H. (2010) Simulating thermal motion in crystalline phase-I ammonia. Journal of Chemical Physics , Vol. 132 (No. 13). p. 134511. doi:10.1063/1.3387952 ISSN 1089-7690.
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Official URL: http://dx.doi.org/10.1063/1.3387952
Abstract
Path-integral molecular dynamics have been used to simulate the phase-I crystalline form of ammonia, using an empirical force field. This method allows quantum-mechanical effects on the average geometry and vibrational quantities to be evaluated. When these are used to adjust the output of a high-temperature density functional theory simulation, the results are consistent with those given by the most recent structural refinement based on powder neutron diffraction data. It is clear that the original refinement overestimated thermal motion, and therefore also overestimated the equilibrium N-H/D bond length.
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: | April 2010 | ||||
Dates: |
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Volume: | Vol. 132 | ||||
Number: | No. 13 | ||||
Page Range: | p. 134511 | ||||
DOI: | 10.1063/1.3387952 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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