[Wien] (no subject)

[Peter Blaha]

> I would like to consult about the definition of "Electron Density Plot"
> in Wien.
>
> Actually, I have calculated the "electron density plot" of my molecule and
> the unit I chosen is e/Angstrom^3. Then, I am confused about the origin of
> that Angstrom^3. As I believed that I am calculated electron density of a
> particular plane in the unit cell and why not Angstrom^2. Is there any
> defult thickness of the plane? Ans if it is so, what is the value of this
> thickness or how to change this value?

The electron density is a "charge per volume", thus e/Ang^3. It can be
defined in any point in spaceand thus also in a "plane" (of "zero"
thickness.).

I know that experimentalists sometimes "project" the density onto a plane,
thus they summ over the density in one direction and then get e/Ang^2.
This is NOT done here.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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