Software for atomic orbitals oveplap in molecules

  1. I would be most grateful for some tips of interactive software, which shows the hybridized atomic orbitals overlapping in the molecule (I don't mean resulting molecular orbitals but atomic orbitals of which overlapping forms MO).
    And does this works also in Mathematica?
  2. jcsd
  3. DrDu

    DrDu 4,641
    Science Advisor

    You are mixing up something here. Hybridized orbitals aren't a concept of MO theory, i.e., molecular orbitals are not built up from hybrid orbitals but directly from atomic orbitals.
    If you want to get best hybrid orbitals you have to use valence bond software and among those there are not many programs which do the hybrid optimization. The Spin coupled valence bond program by Gerratt, Cooper and Karadakov comes to my mind. You would have to contact this group to get access.
  4. But the orbital overlap is dictated by the shape of orbitals, as I laically deduce. E.g. the exchange interaction as a measure of overlap could depend upon atom hybridization, isn't it true?

    I'm curious how chlorine's (3d) orbitals and oxygen's (2p) orbitals are ovelapping in space, so that every (sp2) oxygen participate in delocalized orbital in (ClO2-, ClO3-, ClO4-). I would be satisfied just with a single picture, however I haven't found any.
  5. DrDu

    DrDu 4,641
    Science Advisor

    Sure, but this is valence bond theory, not MO theory.
    Chlorines d-orbitals are unimportant for bonding. This is true in all main group element compounds, not only chlorine.
    See, e.g.,
    Reed, Alan E., and Paul V. R. Schleyer. "Chemical bonding in hypervalent molecules. The dominance of ionic bonding and negative hyperconjugation over d-orbital participation." Journal of the American Chemical Society 112.4 (1990): 1434-1445.
  6. Ok, so the overlap is "nothing special" due to inefficient orbital's shapes. But what are their shapes? As the orbitals might be unhybridized, could I imagine "standard" atomic ((p) and one/two/three (d)) orbitals overlapping (just a little :))?
  7. DrDu

    DrDu 4,641
    Science Advisor

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