[Wien] sp2, sp3 hybridization and Pz, Px, Py

[Zhou Bing]

Dear all,
The are different B coordination states in borate minerals such as BO3 and BO4, which correspond to sp2, sp3 hybridization between B and coordinated O, respectively.
I am wondering if WIEN2k can give quatitatively calculated charge distributions of Pz, Px, Py for B with the sp2, sp3 hybridization. I am not very clear about the concepts of Pz, Px, Py and sp2, sp3 hybridizations, any comments, suggestions and explanation will be highly appreciated!
Many thanks!
Bing   


> 
> Read the corresponding documents from St. Cottenier at  the textbook section of www.wien2k.at
> 
> Am 26.03.2012 06:33, schrieb Zhou Bing:
> > Dear all,
> > I try to get the information about the relative orientations between EFG tensor and crystal framework, could you please let me know how to derive at such information (without XCRYSDEN) from the calculated results by WINE2k?
> > Thank you in advance!
> > Best wishes,
> > Bing
> >
> >
> >
> >
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