The intra-molecular structure of a water molecule in hydrated and incompletely hydrated LiCl solutions

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Abstract
Time-of-flight neutron diffraction measurements were carried out on the hydrated and incompletely hydrated solutions (LiCl)x(D2O)1-x for x=0.20, 0.27, 0.32 and 0.35. The data for the high-Q region observed at the high scattering angle 2 theta =91 degrees have been analysed in terms of intra-molecular interference, including an inelasticity correction, to determine the intra-molecular distances of a water molecule, rOD and RDD. The former shows no composition dependence within experimental error; the distance rOD=0.970+or-0.006 AA is equal to that in pure D2O. On the other hand, the distance rDD=1.59+or-0.02 AA in the solutions with above 20 mol.% LiCl is 0.04 AA longer than that of liquid D2O because of the strong interaction between the D2O molecule and the ions. The conclusion reached in this work suggests that the results of the molecular dynamics simulation are not reasonable.