I was checking out an extended Hückel (non-iterative) code, and realised that for s-block elements it would be impossible to simply use atomic ionisation energies as an approximation to the orbital potential energies (due to the p orbitals being empty). In this case, what values are used?


1 Answer 1


Please see the following reference:

A. Herman, Modelling Simul. Mater. Sci. Eng. 2004, 12, 21.

It has $H_{vv}$ terms for different orbitals of all elements of the table.


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