December 23, 2024, 01:14:02 PM
Forum Rules: Read This Before Posting


« previous next »
Pages: [1]   Go Down

Topic: Electrostatic Potential Maps  (Read 3827 times)

0 Members and 1 Guest are viewing this topic.

Offline ktoto

  • New Member
  • **
  • Posts: 3
  • Mole Snacks: +0/-0
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
Logged

Offline FeLiXe

  • Theoretical Biochemist
  • Chemist
  • Full Member
  • *
  • Posts: 462
  • Mole Snacks: +34/-7
  • Gender: Male
  • Excited?
    • Chemical Quantum Images
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, ...
Logged
Math and alcohol don't mix, so... please, don't drink and derive!

Offline ktoto

  • New Member
  • **
  • Posts: 3
  • Mole Snacks: +0/-0
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?
Logged

Offline FeLiXe

  • Theoretical Biochemist
  • Chemist
  • Full Member
  • *
  • Posts: 462
  • Mole Snacks: +34/-7
  • Gender: Male
  • Excited?
    • Chemical Quantum Images
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.
Logged
Math and alcohol don't mix, so... please, don't drink and derive!
Pages: [1]   Go Up
« previous next »
Sponsored Links