[Wien] about electron transfer

[Jorissen Kevin]

Some possibilities :
* draw charge density maps and difference density maps
* do Bader analysis
* look at the charges in the MT
Eg. in PRB67 075102 you'll find these three methods used and compared (APW calculations of Cu2O).
 
As there is no unambiguous definition of charge transfer, different methods will yield different quantitative values.  But you can hope to discover trends.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Ma Chi Chiu [mailto:martin at yangtze.hku.hk] 
	Verzonden: di 11/4/2003 10:37 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] about electron transfer
	
	

	Dear all,
	
	I would like to consult about the electron transfer between two types
	of atoms within unit-cell. How do I find out the electrons
	transferred from one group to another quantitatively? Also, what is the
	unit of the Z-axis of electron density plot (EDP)?
	
	Thank you very much
	
	Martin
	
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4430 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031104/8fc89c1b/attachment.bin