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Topic: Electrostatic Potential Maps  (Read 3825 times)

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Offline ktoto

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Electrostatic Potential Maps
« on: January 17, 2007, 04:31:54 PM »
Saw electrostatic potential maps hundreds of times, as many of you have. But how are they actually generated?

Thank you,
ktoto
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Offline FeLiXe

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Re: Electrostatic Potential Maps
« Reply #1 on: January 17, 2007, 06:15:43 PM »
my user image happens to be an electrostatic potential map :-)

for the surface you connect all the points with the same electron density.

the colors come from the ESP you may say ESP of -.2 is red, -.1 orange, 0 white, ...
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Offline ktoto

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Re: Electrostatic Potential Maps
« Reply #2 on: January 19, 2007, 01:38:23 PM »
Yes, but how are the ESP numbers generated? Are they calculated experimentaly?
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Offline FeLiXe

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Re: Electrostatic Potential Maps
« Reply #3 on: January 19, 2007, 04:16:05 PM »
I think in most cases you calculate them with theoretical chemistry. You need the electron density and the positions of the nuclei. then you can construct the electric field. from the field you can get the potential.
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