Software for atomic orbitals oveplap in molecules

In summary, the conversation is about the use of interactive software to show the overlapping of hybridized atomic orbitals in a molecule. It is clarified that molecular orbitals are not built from hybrid orbitals and a specific program is recommended for optimizing hybrid orbitals. The shape of orbitals is important for orbital overlap and valence bond theory is discussed. The conversation ends with a request for a picture of chlorine and oxygen's overlapping orbitals.
  • #1
sludger13
83
0
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?
 
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  • #2
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.
 
  • #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.
 
  • #4
sludger13 said:
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?
Sure, but this is valence bond theory, not MO theory.
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.

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.
 
  • #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 :))?
 

FAQ: Software for atomic orbitals oveplap in molecules

1. What is the purpose of software for atomic orbitals overlap in molecules?

The purpose of this software is to accurately calculate and visualize the overlap of atomic orbitals in molecules, which is essential for understanding chemical bonding and molecular properties. It allows scientists to predict and analyze the behavior of molecules in various chemical reactions.

2. How does software for atomic orbitals overlap work?

This software uses mathematical algorithms and quantum mechanical principles to determine the overlap of atomic orbitals in molecules. It takes into account factors such as orbital size, shape, and orientation in order to accurately calculate the degree of overlap between atoms.

3. What types of molecules can be analyzed with this software?

The software can be used to analyze the atomic orbitals overlap in any type of molecule, from simple diatomic molecules to complex organic compounds. It is also applicable to both small and large molecules, making it a versatile tool for studying a wide range of chemical systems.

4. Can this software be used to compare different molecules?

Yes, this software can be used to compare the overlap of atomic orbitals in different molecules. By analyzing the degree of overlap, scientists can gain insights into the similarities and differences between molecules, which can help in understanding their chemical properties and reactivity.

5. Are there any limitations to this software?

Like any scientific software, there are limitations to the accuracy of the calculations and visualizations produced by this software. These limitations may arise from simplifications in the mathematical models used or from the limitations of the input data. It is important for scientists to understand these limitations and use the software in conjunction with other methods for a more comprehensive analysis.

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