Determining the valence Charge on an atom

Bader charge density analysis

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itando01
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Determining the valence Charge on an atom

Post by itando01 » Thu Jun 14, 2018 5:57 pm

Hello
I have just started using Bader code from the Henkelman group, great resource. I am looking at the H2O molecule, didn't calculate it just took it from the Utexas web, from The ACF file i see that oxygen has a charge of 9.251 and the hydrogen have 0.3766 each. The question i have is: in one of the reference paper on the web, the 2009 paper, they report that valence charge on O was converge at -1.25, my question is how did they come to that number from ACF files?

Thanks for all your help.

graeme
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Re: Determining the valence Charge on an atom

Post by graeme » Thu Jun 14, 2018 6:59 pm

Oxygen has a valence of 8 and so if the total number of electrons on the O atom is 9.25 then it has a net charge of (-9.25) - (-8) = -1.25

itando01
Posts: 8
Joined: Wed Jun 13, 2018 12:23 pm

Re: Determining the valence Charge on an atom

Post by itando01 » Thu Jun 14, 2018 7:35 pm

Thank you, That would make sense.

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