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Author Topic: Intensity calculation  (Read 3910 times)

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Offline GJK

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Intensity calculation
« on: October 1, 2016, 13:27 »
Hi

ATK provides vibrational analysis and gives the wave number.How to calculate the intensity of absorption in order to have a plot between intensity and wave number obtained through vibrational modes.

Thanks in advance
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Offline Jess Wellendorff

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Re: Intensity calculation
« Reply #1 on: October 10, 2016, 23:02 »
What sort of theoretical framework would such analysis be based on? The Franck-Condon principle?
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Offline GJK

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Re: Intensity calculation
« Reply #2 on: October 11, 2016, 10:55 »
KIndly provide the scripts if possible to calculate the intensity of absorption or emission
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Offline Petr Khomyakov

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Re: Intensity calculation
« Reply #3 on: October 11, 2016, 12:13 »
Do you want to calculate the Raman intensity (spectrum)?
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Offline Jess Wellendorff

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Re: Intensity calculation
« Reply #4 on: October 13, 2016, 11:40 »
We are working on a method to compute the Raman spectrum, but it is not possible to say when it is ready to be shipped.
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