I would like to perform a computational study of how solvatochromism is affected by viscosity of the medium.
I usually use Gaussian as software for molecular modelling, and my question is whether is it possible to include the viscosity in a Gaussian calculation for a UV-Vis spectrum or if there is a software that could do this.
Does anyone know of a software or approach that could help me with this study???
Thanks in advance
The viscosity is a macroscopic parameter while Gaussian calculates microscopic behaviour. You can, however, include the solvent by QM/MM-approaches. Here is a tutorial on that in Gaussian:
http://schlegelgroup.wayne.edu/Software/oniomtoolTAO/TAOtutorial.html
Jürgen Weippert thank you so much for the link. I will check it, so I can try and see if it can be applied to the study I am performing.
Within the same topic, my doubt came from the usage of PCM and implicit solvation, in which Gaussian techincally introduces the dielectric constant which would kinda also be a bulk property. That is why I tought it might be done by some similar approach.
Thanks again for the link
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