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In search of hydrogen bond potential: comparing experimental and calculated phonons of several molecular crystals

One of the ways to model hydrogen bond potential is to adjust its parameters together with other intra- and inter-molecular potentials one uses to describe external and internal vibrations of molecules in crystal. Since this is a many body problem it is necessary to use a good and efficient numerical routine for parameter fitting, and one of such is General Utility Lattice Program developed by J. D. Gale. Urea and oxalic acid were chosen as first examples, having medium strong hydrogen bond of different type – an asymmetric single minimum in the case of urea, and a double minimum type in the case of β oxalic acid.

hydrogen bonding; internal modes; phonons; GULP

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