>Jim Kress <nos### [at] kressworkscom> wrote in message
news:3d3a5242@news.povray.org...
> This is the electrostatic potential of a new, never before synthesized
> 'triple decker' organometallic 'sandwich compound', superimposed on its
> electron density.  The synthesis and structure of the compound was just
> recently published in Angew. Chem. Int. Ed. 2002, 41, No. 9.
>
> I calculated the electron density and molecular electrostatic potential
> using my normal set of Quantum Chemical software tools.  I generated the
> electron density isosurface with my marching cubes code.  I used POV-Ray
3.5
> for rendering with a mesh2 structure for the isosurface.   The
superposition
> of the electrostatic potential was done with a texture per vertex
> specification in the mesh2 structure.  The textures were colors that
> corresponded to the value of the electrostatic potential at each point on
> the electron density surface.  Blue is negative (-0.2 units) and red is
> positive (0.2 units).  The other colors ranged between blue and red in
> value.  There are 256 colors used.
>
> The spheres and rods viewable through the slightly transparent isosurface
> are the atoms and bonds framework of the molecule.
>
> Turned out rather nice.
>
> Novel Triple Decker Organometallic Sandwich Compound - Potential on
Density
>
> Jim


Wow.. I feel stupid...

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