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Overlap of Orbitals

  1. Jun 9, 2010 #1
    Hello,

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

    how can i do that?

    Thanks
     
  2. jcsd
  3. Jun 9, 2010 #2

    f95toli

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    By calculating the overlap integral?
     
  4. Jun 9, 2010 #3

    alxm

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    Last edited by a moderator: Apr 25, 2017
  5. Jun 9, 2010 #4

    f95toli

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    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.
     
  6. Jul 31, 2010 #5
    What's the r-dependence of the orbitals? pz only gives information about the theta and phi dependence.
     
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