Testing the limitations of harmonic approximation in the determination of Raman intensities Raman intensities in molecular spectra are usually computed within double harmonic approximation. This procedure relies on treating a vibrating molecule as a collection of harmonic oscillators and ...

🧪How accurate is the harmonic approximation in Raman intensity calculations? Tested on 12 diatomics using exact anharmonic wavefunctions and distance-dependent polarizabilities. Errors go as high as 10% with F₂ showing the largest deviation.
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