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Determining the strengths of hydrogen bonds in solid-state ammonia and urea: insight from periodic DFT calculations
Authors:Morrison Carole A  Siddick Muhammad M
Institution:School of Chemistry, University of Edinburgh The King's Buildings, West Mains Road Edinburgh, EH9 3JJ, UK. c.morrison@ed.ac.uk
Abstract:Plane-wave density functional theory has been applied to determine the strengths of hydrogen bonds in the phase I crystal structures of ammonia and urea. For ammonia, each component of the trifurcated hydrogen bond has been found to be almost as strong as a standard N-H.N interaction, and for urea the strengths of the two different N-H.O interactions have been determined by a quantum mechanical technique for the first time.
Keywords:ammonia  Car–Parrinello  plane‐wave density functional calculations  hydrogen bonds  urea
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