Calculate Overlap of PZ Orbitals Dependent on Interatomic Distance

[fk08]

Hello,

i would like to calculate the overlap of two simple pz orbitals dependent on the interatomic distance.

how can i do that?

Thanks

 

[f95toli]

By calculating the overlap integral?

 

[alxm]

Simple orbitals, but not a completely simple integral ;)

If you get Int J Q Chem, you could use the formulas in http://www3.interscience.wiley.com/journal/109575518/abstract".

 

[f95toli]

Simple orbitals, but not a completely simple integral ;)

Good point. I sort of assumed that he/she would solve the integral numerically. Personally I rarely see any point in doing it analytically since the answer tends to be so complicated that you need to plot it in e.g. Matlab anyway to actually see what is going on.

 

[wsttiger]

What's the r-dependence of the orbitals? pz only gives information about the theta and phi dependence.