Dear Quantum Espresso community members, I am a graduate student currently calculated the computed Raman spectrum of my compound, which is a crystal by dynmat.x (after I did the geometry optimization with pw.x and phonon calculation with ph.x) Then, I got the following output: Polarizability (A^3 units) multiply by 0.432457 for Clausius-Mossotti correction 146.213584 -0.000827 -0.566214 -0.000827 172.573002 -0.000047 -0.566214 -0.000047 190.746756 IR activities are in (D/A)^2/amu units Raman activities are in A^4/amu units multiply Raman by 0.187019 for Clausius-Mossotti correction # mode [cm-1] [THz] IR Raman depol.fact 1 -0.00 -0.0000 0.0000 0.1540 0.6669 2 -0.00 -0.0000 0.0000 0.2846 0.4499 3 0.00 0.0000 0.0000 0.1900 0.4749 4 22.44 0.6727 0.1435 30.4644 0.7500 5 22.98 0.6891 1.0306 16.3257 0.1612 I am currently analyzing the computed Raman spectrum output of my compound. I noticed that the output provides "Raman activities" in units of A^4/amu, which prompted a few questions regarding how this information might be compared to experimental Raman intensity measurements.
Specifically, I have two questions: - Can "Raman activities" from Quantum Espresso output be directly compared to the Raman intensity observed in a non-resonance Raman experiment? - If yes, could you please explain the approach for this comparison, or if there are specific conversion factors or adjustments that should be applied Sorry for the naive question. Sincerely, Hsin Ying | | 乾淨無病毒。www.avg.com |
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