I have done the calculation for J coupling and Gaussian is giving in Hz, but the experimental value exists in cm-1. How to relate these two units, I have converted from Hz to cm-1 but the value is too small. Anyone can share your thoughts i would be happy.
Thank you in advance
Are you talking about spin-spin coupling or (anti)ferromagnetic coupling?
Hz =29979245800/wavelength in centimetres
or
wavelength in centimetres =29979245800/Hz
Dear Nelson I did with the GIAO method which give the total spin spin coupling. Is there any different method for antiferromagnetic coupling?
Dear Prof Emaian and Opoku thanks for you thoughts but actually I did convert to Hz by mutiplying with the speed of light in cm s-1 and the same I converted to cm-1 by dividing. So the results I got does not match at all. Is there any way to get the spin spin coupling constant in cm-1 directly from DFT calculations?
In a general point of view, the spin-spin coupling phenomenon involves spinning nuclei and could be computed by NMR-GIAO. While the (anti)ferromagnetic coupling belongs to the electronic spin of a (usually) bimetallic system and it can be computed through Broken-Symmetry Approach or multiconfigurational SCF.
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