Swany
Hazard to Others
Posts: 188
Registered: 11-4-2005
Location: My happy place...
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Simulating MLCT bands
Greetings, I have an absurd question: Is it possible to simulate charge transfer absorbency bands of some transitional metal complexes? For complexes
that are nearly perfectly octahedral with simple ligands, or similar, I can see it being possible. But,when you go deeper into the d-block and get
asymmetric complexes with more complicated ligands I wouldn't know where to start. Actually, even with simple complexes I wouldn't know where to
start, although I am looking into it. All of the tools are available to interpret MLCT absorbance, but I have not seen anything regarding the reverse
process: prediction.
Does anyone have any experience with this? If anyone has any thoughts on this, please share them. Thanks for your time.
EDIT: So it appears the answer is in in time dependent density functional theory. Time to read and see how lost I get.
[Edited on 13-12-2008 by Swany]
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vulture
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Registered: 25-5-2002
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You will have to divulge into molecular modeling. Sounds like a job for Gaussian with the right base set and parameters. Be wary that DFT
calculations are quite time consuming.
Alternatively you might try GAMESS with a suitable base set.
[Edited on 14-12-2008 by vulture]
One shouldn't accept or resort to the mutilation of science to appease the mentally impaired.
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