CCL: bader chargers



Seems very simple. They just subtract the number of electrons in the Bader region from the number of protons. Thus, the partial charge on oxygen is 8 - 9.1566 = -1.157, and in the hydrogen region it's 1 - 0.4238 = +0.576. 

Here's the relevant section of the paper:

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Three Bader regions were found, each containing one atom. The total charge in each one of the regions around the hydrogen atoms contained 0.4238 electrons and the oxygen region contained 9.1566 electrons, which gives a sum of 10.0041 electrons. The atomic partial charges are the same as found by Bader [2] (see Table 1), showing that these two different algorithms yield the same results.



Table 1.

Partial charge of oxygen and hydrogen in an isolated water molecule

Partial charge
O atomH atoms
Bader’s original work−1.16+0.58
This work−1.157+0.576



----
Robert McGibbon
Princeton University
Undergraduate Class of 2011

On Tue, Aug 17, 2010 at 11:32 PM, neranjan perera neranjan007]*[gmail.com <owner-chemistry]^[ccl.net> wrote:
Hi,
 In the paper " G. Henkelman et al. / Computational Materials Science 36 (2006) 354–360" , they have got bader chargers for water (H2O) as,
For   Hydrogen   0.4238 e
        Oxygen     9.1566 e
 
and then converted these Bader chargers into atomic partial charges;
       Hydrogen   +0.58
       Oxygen      -1.16

So I want to know how to do the above conversion ?


Thanks
Neranjan Perera.


                                                                       

On Tue, Aug 17, 2010 at 9:21 PM, Radoslaw Kaminski rkaminski.rk[#]gmail.com <owner-chemistry|ccl.net> wrote:
What do you understand by these 'atomic partial charges'?

Radek


2010/8/17 neranjan perera neranjan007!A!gmail.com <owner-chemistry|,|ccl.net>

Hi,
   how can i convert "bader chargers" to "atomic partial chargers"?

Thanks.


Neranjan Perera.
neranjan007 *-* gmail.com

--
Graduate Student
Department of Chemistry
University of Connecticut





--
Radoslaw Kaminski, M.Sc. Eng.
Ph.D. Student
Crystallochemistry Laboratory
Department of Chemistry
University of Warsaw
Pasteura 1, 02-093 Warszawa, Poland
http://acid.ch.pw.edu.pl/~rkaminski/