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How to check for acceptance of Kasha's rule from TDDFT data...?
Please have a look at the attached file which contains a table describing the contributions/transitions from first four states only for both the absorption and emission calculations. For absorption, I understand that the final state can be any of the excited states which has highest osc. strength. Am I right? But my doubt is regarding kasha's rule... If you see the emission data, the first excited state has a very low oscillator strength of 0.004 (HOMO-->LUMO(97‰ at 2678.9 nm. However the higher states have a better contribution than this state. So please tell me how to analyse this properly. To my knowledge emission wavelength is around 600-730nm.
I would be grateful for any help.
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[ Data.doc ]
Tue Sep 23 '14 12:21pm
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