bonding, non-bonding, antibonding orbitals
Posted: Mon Apr 04, 2011 8:28 am
Dear all,
I know that a Plane Wave code like VASP and other codes based on Atomic Orbitals differently treat the molecular orbital formed by the interaction of single atomic orbitals.
So, checking the PARCHG file of my Valence Band Maximum I observe for 2 different systems what follows:
1. The first one has perfect atomic overlap and the extreme delocalization of the Charge density all over the crystal. This easily makes me think to a BONDING orbital interaction
2. The second one has, at variance, a very localized Charge density on some atoms.
My question is: is there a way to define a NON-BONDING and/or ANTIBONDING interaction for this latter system? what should I check? Can I take this info from PROCAR?
In other words, is it my VBM anti-bonding or non-bonding?
Maybe it is a scholastic question, but it is the first time I am facing this matter in Plane Waves, so I would like to be sure about the correct procedure.
Thanks in advance,
Giacomo
I know that a Plane Wave code like VASP and other codes based on Atomic Orbitals differently treat the molecular orbital formed by the interaction of single atomic orbitals.
So, checking the PARCHG file of my Valence Band Maximum I observe for 2 different systems what follows:
1. The first one has perfect atomic overlap and the extreme delocalization of the Charge density all over the crystal. This easily makes me think to a BONDING orbital interaction
2. The second one has, at variance, a very localized Charge density on some atoms.
My question is: is there a way to define a NON-BONDING and/or ANTIBONDING interaction for this latter system? what should I check? Can I take this info from PROCAR?
In other words, is it my VBM anti-bonding or non-bonding?
Maybe it is a scholastic question, but it is the first time I am facing this matter in Plane Waves, so I would like to be sure about the correct procedure.
Thanks in advance,
Giacomo
