> I can't read the article (or can you reach it via internet?), so I ask you
> directly. Is it one central atom (or ion) or are there two of them? And
> what is it? Magnesium or a heavier kind?
>
There are 3 central atoms.  They are all Ruthenium (Ru).  The other 91 atoms
are Carbon, and Hydrogen.  The molecule is at the experimental geometry and
is a +2 ion with no unpaired electrons.

> I am interested in this software. I have made pictures of the orbitals of
> hydrogen for my students at school (see attachments) with formula's I
> digged out of a very old quantum mechanic book that I stumbled over
> in a second hand bookstore years ago. If it is possible to render
> pictures of molecules with Molecular Orbitals with that software,
> maybe I can persuade my school to buy it. Computer graphics make
> students to take interest in subjects they otherwise ignore.
>
See the Research Section of my website (http://www.kressworks.com/) for more
pictures of molecular orbitals.  It also has information about, and links
to, the software I used to generate the molecular orbitals, electron
density, molecualr electrostatic potential, and other properties.

> Further on you talk about electrostatic potential. Is it correct that you
> mean with that the energy potential of a atom caused by the net charge
> of the nucleus and his electrons?
> If so, is it possible to calculate this for bounded atoms as well, using
> Molecular Orbitals?
>
The electrostatic potential of the molecule represents the interaction
between the charge distribution of the molecule and a unit point charge
located at some position p.  It is calculated using molecular orbitals and
nuclear substructure that characterize the molecular system.

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