Dismiss Notice
Join Physics Forums Today!
The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

Software for atomic orbitals oveplap in molecules

  1. Mar 8, 2014 #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. Mar 9, 2014 #2

    DrDu

    User Avatar
    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. Mar 10, 2014 #3
    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. Mar 11, 2014 #4

    DrDu

    User Avatar
    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. Mar 15, 2014 #5
    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. Mar 16, 2014 #6

    DrDu

    User Avatar
    Science Advisor

Know someone interested in this topic? Share this thread via Reddit, Google+, Twitter, or Facebook

Have something to add?
Draft saved Draft deleted



Similar Discussions: Software for atomic orbitals oveplap in molecules
  1. Atomic orbitals (Replies: 4)

Loading...