CCL: d-orbital populations for a transition metal
- From: "Radoslaw Kaminski"
- Subject: CCL: d-orbital populations for a transition metal
- Date: Wed, 23 Mar 2011 13:59:45 -0400
Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk^^gmail.com]
I have calculated an electronic structure of my Ni complex using ADF package. I
have also collected and fully analyzed the X-ray-derived electron density
distribution based on the Bader's QTAIM applying the Hansen-Coppens formalism.
From experiment I have obtained the d-orbital populations of Ni atoms in respect
to some given coordinate system.
Is it possible somehow to extract information of d-orbital populations from
calculations? I was thinking that it could be related to Mulliken population
scheme or NPA. How it would be related to my chosen coordinate system?
Appreciate help very much.