Please tell me how to calculate IR intensity ratio between two theoretical data.
Mr. Selvaraj,
What you have reflected in mind under ''between two theoretical data''?
Mr Selvaraj,
Do you mean the intensity between two IR bands from the same sample, or intensity between samples for one IR band?
This post may help you:
"How do we calculate the intensity of FTIR Spectral peak from the CSV data with absorbance values and wave number?"
https://www.researchgate.net/post/How_do_we_calculate_the_intensity_of_FTIR_Spectral_peak_from_the_CSV_data_with_absorbance_values_and_wave_number
Mr. Selvaraj,
I understand from your question that your have the theoretical data of your molecule with two different functional/basis set methods. if you want to calculate the intensity ratio, focus only on the specific peaks which you need to interpret. In my opinion, in order to calculate the intensity ratio between two theoretical, the maximum intensity peak in the spectral region of both the spectra must be normalized to one separately and the comparison will have some meaning.
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