Simulating thermal motion in crystalline phase-I ammonia

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

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number134511
Pages (from-to)-
Number of pages8
JournalThe Journal of Chemical Physics
Volume132
Issue number13
DOIs
Publication statusPublished - 7 Apr 2010

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