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QuantumATK => General Questions and Answers => Topic started by: zuriana auzar on February 3, 2016, 04:32

Title: charge transfer calculation
Post by: zuriana auzar on February 3, 2016, 04:32

Hi everyone,

i have question about charge transfer

if i get value of density electron for Nitrogen Gas (N2) example

N1 = 5.412 then (valence electron - density electron) -->   5 - 5.412 = -0.412
N2 = 5.432 then (valence electron - density electron) -->   5 - 5.432 = -0.432

so, it is correct for calculate charge transfer we need to sum up the value for N1 and N2 ?? (-0.412+(-0.432))

Tq.

Title: Re: charge transfer calculation
Post by: Jess Wellendorff on February 3, 2016, 08:31

I think you should consider charge transfer as a "process", that is, look at localized charge in a before-and-after picture: How does the nitrogen charge change upon forming bonds to another nitrogen atoms?

Also consider using the MullikenPopulation analysis tool.