Journal
PHYSICAL REVIEW B
Volume 79, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.155115
Keywords
ab initio calculations; ammonium compounds; charge exchange; Compton effect; crystal orientation; hydrogen bonds; powders; X-ray scattering
Funding
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46352]
- Northeastern University Advanced Scientific Computation Center (NU-ASCC)
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In order to probe electron wave functions involved in the bonding of NH4F, we have performed Compton scattering experiments in an oriented single crystal and in a powder. Ab initio calculations of the Compton profiles for NH4F and NH4Cl are used to enlighten the nature of the bonds in the NH4F crystal. As a consequence, we are able to show significant charge transfer in the ammonium ion which is not observable using other methods. Our study provides a compelling proof for hydrogen bond formation in NH4F.
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