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I Mean orbital kinetic energy

  1. Feb 1, 2017 #1

    Ado

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    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!!
     
  2. jcsd
  3. Feb 1, 2017 #2

    DrClaude

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    Staff: Mentor

    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
    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.
     
  4. Feb 1, 2017 #3

    mfb

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    2016 Award

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    In general, those calculations are quite complex, and often experimental approaches are also relevant or even necessary.
     
  5. Feb 1, 2017 #4
    Would the complications be lessened given that Al and Si are next to each other in the periodic table?
     
  6. Feb 2, 2017 #5

    mfb

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    For the innermost orbitals you might get some reasonable approximation by just scaling them. For the outermost orbitals I wouldn't do that.
     
  7. Feb 3, 2017 #6

    Ado

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

    Thanks all for your answers !
     
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