[Wien] About isplit!!

[zufengxia at sohu.com]

The problem has been discussed previously. Thank all for the reply.
However, the case is that the central Co atom has an octahedral surrounding with the neighboring six N ligands, but the x, y, z axes DO NOT point towards these ligands as reminded by Prof.P.Blaha.
Now could I plot t2g orbital as a sum of dxy,dyz,dxz orbitals and eg orbital as a sum of dx2y2 and dz2 orbitals?


Regards

F.X.Zu


-----  Original Message  -----
From: Peter Blaha 
To: wien at zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] About isplit!!
Sent: Tue Mar 16 18:21:34 CST 2004

> > Up to my Knowledge t2g=dxy+dyz+dxz and eg=dx2y2+dz2 therefore I think without
> > changing isplit you can easily plot t2g orbital as a sum of dxy,dyz,dxz
> > orbitals and eg orbital as a sum of dx2y2 and dz2 orbitals.
> 
> Yes, this is basically the way to do!!! (Make sure, that the x,y,z axes
> point towards the next ligands).
> 
> Do NOT change ISPLIT to 2. This may NOT give proper eg/t2g splittings when
> the symmetry is not correct.
> 
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> 
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