I am trying to see the effect of Cu2+ binding on a ligand by Raman spectroscopy and trying to match those results with DFT. For the ligand, I got a very good match with the experimental spectrum after applying a scaling factor. However for the complex if I use the same scaling factor, I see some modes in the 1500-1700 cm-1 regions are underestimated. If I do not use any scaling factor in that the match is better. I am using lanl2dz ECP and basis set combination for Cu. Is it okay to use dual scaling (0.961 for 1000-1500 and 1 for the 1500-1700 region) for matching the experimental data. Then I can not directly compare my theoretical results with the experiment. Any suggestions would be of great help.
You can use both scaling factor, but in I think it has a small influence on overall thermodynamics. You can find detailed information how you can find correct scaling factors in earlier ab iontio papers (A. P. Scott and L. Radom, J. Phys. Chem., 1996, 100, 16502.)
I hope you can find a good solution to your problem.
With all best wishes: Béla
What do I see is if I add scaling factor 0.9 for 1000-1400 , 0.96 for 1400-1500 and 1 for 1500-1700 I am getting good matches with theory. However, I saw that generally people use scaling factor close to 1 in the lower wave region and ~0.98 in the upper region. Is it okay to choose the scaling factor like that?
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