Abstract
Ab initio density functional calculations have been carried out on the ordered phase of ammonium chloride and the results compared with experimental data. Powder neutron diffraction measurements have been carried out on 14 ND 4Cl and 15 ND 4Cl at a temperature of 5 K; the lattice parameter is 3.8224(4) A and the N—D bond length is 1.0318(8) A. Calculated structural and spectroscopic quantities agree well with the results of the neutron diffraction refinements, and with measured spectroscopic data. The calculated barrier to reorientation of the ammonium ion about the fourfold axis is 29 kJ mol -1 , and the calculated compressibility is 3.78 ◊ 10 -11 Pa -1 . The octopole moment of the ammonium ion in the crystal has been estimated from the calculated electron density, and is about 10-20% greater than for the free ion. The octopole moment does not vary appreciably with the orientation of the ammonium ion in the lattice. There is no evidence of any covalent interaction between the ammonium and chloride ions.
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