| 1:08:58 PM PDT - Sun, Sep 21st 2014 |
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Hi all!
I would like to know the probability of an electron in HOMO (LUMO) to be found in the vicinity of a certain atom of a molecule. Molecular Orbital Analysis gives the molecular coefficients of orbitals, but how to proceed from there?
If the basis set of functions were orthonormalized (and complete) then one could take the sum of coefficients squared corresponding to atomic orbitals (s,px,etc.) of this certain atom. Normalization is not really a problem since we can apply it afterwards, but what about orthogonality of the basis functions?
Thanks in advance,
Andreas
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