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#1 2021-01-21 08:03:18
- yjcho
- Member
- Registered: 2021-01-21
- Posts: 1
Ratio of CT and LE using the ADCH model
I wonder that how obtain the CT and LE contributions to excited state.
I saw the answer related to my question in this page and blog article, but I don't understand it.
Your blog article shows the MLCT percentages(based on the atomic charge) and it is the percentage of charge transfer between the two fragment in the electronic transition.
But I want to obtain the ratio of CT and LE (CT means the spatial seperation of hole and electron, LE means the hole and electron occupy similar spatial region).
I think what I want to obtain and your previous answer is different.
Could you please explain to me in this regard??
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#2 2021-01-22 01:45:35
Re: Ratio of CT and LE using the ADCH model
MLCT is just a special case of CT. You can use exactly the same way to obtain CT percentage, then LE % = 1 - CT%
Currently there is no general way of deriving %CT based on hole-electron analysis.
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