Details

Autor(en) / Beteiligte

• Reilly, Anthony M.
• Habershon, Scott
• Morrison, Carole A.
• Rankin, David W. H.

Titel

Simulating thermal motion in crystalline phase-I ammonia

Ist Teil von

• The Journal of chemical physics, 2010-04, Vol.132 (13), p.134511-134511-8

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2010

Quelle

AIP Journals Complete

Beschreibungen/Notizen

• 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.