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Crystallography of NLO materials: battle of the charge-density models

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If you have a question about this talk, please contact Stephen Walley .

Nonlinear optical (NLO) materials, such as frequency doubling and sum harmonic generation materials, have proved terrifically useful. However, we do not yet understand how they work or how to design better ones. We are using single crystal x-ray diffraction to generate accurate electron density maps of organic NLO materials in order to explain their strange behavior. My work compares the traditional method of generating the electron density to a new method: fitting a full ab initio wavefunction to experimental data.

This talk is part of the Physics and Chemistry of Solids Group series.

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