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Ivan Stepluik

Member

Registered: 2021-03-23

Posts: 1

Units of Charge Density Difference

Hi!
I calculated CDD for graphene-gold structure using 5-0-2-1-3 scheme (4.5.5 Plot difference map of electron density to study electron transfer of imidazole coordinated magnesium porphyrin Section in Tutorial).
Grid spacing in X,Y,Z is 0.289547 0.289547 0.289547 Bohr.

Then, by using the 13-18-Z-a scheme I calculated xy-integrated CDD curve (please see the attached image).
But I have some doubts about the interpretation of results of CDD analysis, especially units of CDD. I realize that I have plotted non-normalized CDD. How can I convert this non-normalized CDD to CDD in e/Bohr?

In one of previous topics, I found the information that 3D CDD at each point should be multiplied by differential element (i.e. dx*dy*dz, where dx/dy/dz are grid spacing in X/Y/Z direction). Then the unit of 3D CDD will be e/Bohr^3.
Should I use the normalized 3D CDD in e/Bohr^3 to calculate xy-integrated CDD curve in e/Bohr?

I would appreciate you help.
Thanks in advance.
Best regards,
Ivan

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Units of Charge Density Difference

The unit of your map (local integral curve) is already e/Bohr, you do not need to manually convert.