Determining the valence Charge on an atom
Posted: 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.
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.