[xcrysden] Difference charge density

[Peram sreenivasa reddy]

Dear Tone,
              Thank you very much for your reply. I want to know the flow
from where to where?.  Is it from lower electro negativity element to
higher electro negativity element. How can we conform the type of bonding
between them from these plots?.

On Thu, Jul 18, 2013 at 2:21 PM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> 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
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>



-- 
*P.V.SREENIVASA REDDY*
*Research Scholar
Department of Physics *
*Indian Institute of Technology*
*Hyderabad*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20130719/9332e0c6/attachment.htm