I am wondering why the shape of uv spectrum changes when FWHM is changed in gaussview. another question, why if i used the same value of FWHM in other visualizer software, i do not get the exactly same shape of gaussview spectrum.
We normally choose FWHM of band in theoretical uv-vis spectrum according to experimental band shape so that one can compare both theoretical and experimental UV-Vis bands .
Thanks Bojidarka. I need to read more about vibrationally resolved absorption and emission spectra.
@Mohammad. Could you explain in details. how to make consistent comparison, however theoretical spectrum gives me osc. strength and/or e on y-axis (not absorbance)
You may convert your experimental data (y-axis) in epsilon as Absorbance = ebc.
As the limiting condition for Beer-Lambert Law is A(λ) < 1.0. Therefore, choose the concentration of solution such that the absorbance be less than one.