I How Do You Calculate the Average Orbital Kinetic Energy for Silicon?

[Ado]

Hi!

I search the way to calculate the average orbital kinetic energy like is given in :http://physics.nist.gov/cgi-bin/Ionization/bun.php?Id=AlI (here is for aluminum).

I would like use the underlying method to calculate the average orbital kinetic energy for the silicon (Si) element.

If you know how to proceed ... thanks in advance!

 

[DrClaude]

The data for Al presented in that table is from Y.-K. Kim and P.M. Stone, Phys. Rev. A 64, 052707 (2001). Looking at that reference, they mention

We have obtained U and B for each orbital from Dirac-Fock wave functions [25].

with Ref. [25] being J. P. Desclaux, in Methods and Techniques in Computational Chemistry: METECC-94, Vol. A: Small Systems, edited by E. Clementi STEF, Cagliari, 1993, Chap. 5.

You'll have to look up that reference.

 

[mfb]

In general, those calculations are quite complex, and often experimental approaches are also relevant or even necessary.

 

[Jilang]

Would the complications be lessened given that Al and Si are next to each other in the periodic table?

 

[mfb]

For the innermost orbitals you might get some reasonable approximation by just scaling them. For the outermost orbitals I wouldn't do that.

 

[Ado]

@DrClaude : Damned! I had only seen the table of data and I had not seen the references ...!

Thanks all for your answers !