UT theoretical chemistry code forum

Dear All,

I am studying a molecule which adsorbs via the carboxylate group (COO) onto the Cu(110) surface. For this molecule I am trying to figure out the hybridization of the binding O atom ( sp2 or sp3 ? ). Could Bader analysis be used to determine the hybridization type ? Can the sp2 or sp3 lobes be vizualized or localized through Bader analysis ?

Thank you very much for any answer.
Eduard

It's not clear that the Bader analysis is a good tool for doing this. I would suggest looking at the band decomposed charge density (PARCHG files).