Hi
I am using TD-DFT calculation for investigation of optical properties.
How can I characterized the absorption transitions in calculated UV-vis spectrum?
for example: absorption transitions were characterized to be from pi-pi* transitions.
Thanks
Dear Saeideh,
Which program package are you using to simulate the UV-Vis spectrum?
Best regards,
Luis
Most programs will output the dominating MO-contributions for every calculated transition. If your program contains a function to visualize the individual MOs, you can simply plot and characterize them. At least pi- and pi*-MOs should be easily characterizeable this way. In other cases this might be problematic.
This might interest you as well
http://dx.doi.org/10.1063/1.4974327
Dear Saeideh,
that's two different way for calculation absorption transitions depends on the type of compounds (organic or composite), could you give us what the type of compounds you want.
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