Can bader presents the location of lone pairs?

Bader charge density analysis

Moderator: moderators

Post Reply
unkcpz
Posts: 1
Joined: Sun Sep 11, 2016 2:33 am

Can bader presents the location of lone pairs?

Post by unkcpz »

Dear all,
I want to know, how can I locate the lone pairs of an atom in crystal by using bader.

For example, O atom in water H2O is sp3 hybridization which contains 2 $\sigma$ bonds and two lone pairs.
Can I use bader to present the location(may be Bader maxima?) and the volume of lone pairs?

Regards.
Jason Yu from CAS
graeme
Site Admin
Posts: 2292
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Can bader presents the location of lone pairs?

Post by graeme »

I don't think that Bader is the right tool for this. I think that you need something that projects onto natural orbitals.
There is no charge density maxima at the O lone pairs in H2O.
Post Reply