Calculating the Surface area of a molecule

  • #1
Hi,
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.
Image62.gif

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
 

Answers and Replies

  • #2
DrDu
Science Advisor
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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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