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Debugging Synowicki 2004 IR Scripts

Open kitchenknif opened this issue 1 year ago • 1 comments

IR functions of the Synowicki scripts break down at the KK transform of the absorption spectra -- both using the Maclaurin integration and using a double FFT transform (with both KK integrations giving correct results for the UV spectra).

MgO doesn't have any issues beacause the Lorentz oscillator has a analytic transform.

WIP branch -- https://github.com/kitchenknif/refractiveindex.info-scripts/tree/synowicki_ir_funcs

Dashed data is digitized from the plots. Solid is maclaurin integration, dotted is FFT transform. Image

kitchenknif avatar Mar 24 '25 12:03 kitchenknif

The IR results (at least for ZrO2) do not agree with the UV calculations. The UV calculations, on the other hand, seem to be accurate: in addition to matching the graphical data from the paper, they also agree with data from a different source. Image

polyanskiy avatar Mar 25 '25 02:03 polyanskiy