Advanced Exercises and Theory

 

Where really are these electrons?

 

Mulliken population analysis Theory 

Example CH2O (Mulliken)

Example LiF (Mulliken)

Example H2O (Mulliken)       

Summary

 

NPA/NBO analysis Theory

Example H2O, Comparison: Mulliken vs NBO   vs CHELPG    vs AIM

Example CH2O (NPA)

Example CH2O (NBO/NLMO)

Example N2O (NBO/NLMO)

 

AIM Theory

Example CH2O (AIM)

Example Benzene/Li-F (AIM)


last changes: 01.04.2008, AS
questions & comments to: axel.schulz@uni-rostock.de