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Calculating the Surface area of a molecule

  1. Nov 5, 2015 #1
    So for a piece of maths coursework I am thinking of trying to calculate the surface area of an atom or molecule. I do not know whether it would be viable because there isn't a clear boundary for an atom/molecule due to the electron clouds. However I wanted to know if I could do something related to this.
    I was thinking originally of plotting a graph to the cross-section and then calculating the arc length type of thing, but it didn't really have a significance just as a cross-section. I've been thinking about taking the peaks from the cross section and assuming a regular structure and sphere type of thing and calculating it from there....
    The graph I've attached is one I found on graphite, which doesn't have distinct molecules and is a hexagonal lattice
    If anyone had any thoughts or ideas or better suggestions or any advice as to how I might be able to do this I would be very grateful
    Thanks, B
  2. jcsd
  3. Nov 6, 2015 #2


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    Science Advisor

    What is usually done is to take the electron density either from experiment or from quantum chemical calculations and plot surfaces of constant density.
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