Hirshfeld atom refinement is a procedure for optimizing a wavefunction's atomic coordinates and the associated atomic displacement parameters (ADPs) to X-ray diffraction data. Application to the dipeptide Gly-L-Ala shows that it can recover hydrogen atom positions and ADPs in quantitative agreement with neutron diffraction experiments, previously thought impossible. An example is also given showing the recovery of anharmonic vibrational parameters. I will then outline the procedure of full refinement of the electronic wavefunction to diffraction data - so-called X-ray wavefunction refinement - yielding refractive indices, second order susceptibilities, and an experimental exchange-correlation potential. The connection with the work of Professor Nick Handy will be reviewed.

Hirshfeld atom refinement and X-ray wavefunction refinement for the geometric and electronic structure of molecular crystals

248th National Meeting (2014)

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