Elusive structure of HCl monohydrate

The study addresses the structure of crystalline HCl monohydrate which is composed of H3O+ and Cl-. The published x-ray diffraction patterns indicate an element of disorder, the nature of which is debated in the literature and is addressed in the present study. The computational investigations include searches for alternative crystal structures employing an empirical potential, and on-the-fly simulations as implemented in the density functional code QUICKSTEP employing Gaussian basis sets. The experimental work focuses on Fourier-transform infrared (FTIR) spectra of crystal nanoparticles. Simulations of FTIR spectra and of the x-ray diffraction patterns are consistent with crystal monohydrate structure composed of ferroelectric domains, joined by "boundary tissue" of antiferroelectric structure. (c) 2007 American Institute of Physics.