[xcrysden] Difference charge density

[Tone Kokalj]

On Sat, 2013-07-13 at 17:32 +0530, Peram sreenivasa reddy wrote:
> Dear Xcrysden,
> 
>                    Recently I am trying to analyze the Difference
> charge density plots. I got 2D plot. But i am troubling to analyze the
> plots. By using color thermo meter what can we conformed?. i.e if the
> value is negative means what? and positive means means what?. Is it
> indicate flow of charge from one atom to another atom from low electro
> negativity to high electro negativity?.     

It depends how you produced the charge density difference.

Say, that you calculate the difference as:

\Delta\rho = \rho(A-B) - \rho(A) - \rho(B),

where \rho stands for electron density, A-B is the whole system, while A
and B are the two fragments that constitute the A-B. In this case the
positive values mean electron excess and negative values mean electron
deficit.

Regards,
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html