[Wien] Electron density plots
georg.eickerling at physik.uni-augsburg.de
Thu Jan 15 08:27:55 CET 2004
First of all thank you for your answer !
> If you have (valence) S-electrons, you will always have a certain
> electronic density on the nucleus. For example, for carbon atom you have
> 2S-electrons in the valence band. Their wavefunction has one node. If
> you square it, you will obtain exactly what you see in the UG: the
> electron density has two maxima with the first one on the nucleus. This
> gives a "shell structure" that you observe.
I see your point, but ALL orbitals will contribute to the density. So it would
sum up to a single maximum as it is observe for instance in a experimental
density plot from a X-Ray experiment. Here you clearly get huge maxima at the
location of the nucleus and there are no features like the ones seen here.
And as far as I know from my calculations you also get this structure when
plotting the total density. So in my eyes this is not a sufficient
explanation why this structured density makes sense....
Thanks again for your help !
Dipl.-Chem. Georg Eickerling
Institut für Physik
Lehrstuhl für Chemische Physik und Materialwissenschaften
E-Mail: georg.eickerling at physik.uni-augsburg.de
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