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Re: How to check for acceptance of Kasha's rule from TDDFT data...?

Siddheshwar Chopra

Dear users,
Somebody please help me in understanding this concept. I need to know that by setting istate =1 in emission spectra calculation, I am actually setting or calculating the de-excitation from the S1 state. Am I correct? If yes, then the TDDFT o/p gives me a set of transitions possible for every excited state (set by variable nstate).What are these nstates now? Do they hold any significance in S1-->S0 transition? Do we mean that these are the vibrational levels of S0 level? Please explain this in the light of kasha's rule.
I am worried because I am unable to point out the emission wavelength. Please help me Alex Sir and Pavlo Sir. Please help me in analysing the emission calculations.

Kind Regards,

n Tue Sep 23 '14 12:21pm, Siddheshwar Chopra wrote
>Dear Users,
>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.

>Kind Regards,

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