Valence Shell Electron Repulsion simulator

This tool calculates the distribution of N particles subject a Coulombic potential on the surface of a sphere.

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Archive Version 1.0.1
Published on 09 Dec 2009 All versions

doi:10.4231/D34J09X16 cite this



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Suppose we randomly set N particles on the surface of a sphere. If the energy of interaction (V) between two particles (i, j) is Coulombic ( i.e., V= 1/Rij, where Rij is the distance between the particles), what is the configuration (arrangement of the particles on the surface) with lowest energy? This tools is intended to calculate and study this sort of problems. We can regard this problem as generalized version of the VSEPR model which justifies the molecular structure of simple systems by the distribution of the pairs of electrons in space of a central atom.


(a) Gillespie, R. J. J. Chem. Educ. 1970, 47, 18. (b) Models of molecular geometry, Gillespie R. J.; Robinson E. A. Chem. Soc. Rev. 2005, 34, 396. Ligand Close packing model: (c) Gillespie, R. J.; Robinson, E. A. Adv. Mol. Struct. Res., 1998, 4, 1. (d) Gillespie, R. J.; Heard, G. L.; Robinson, E. A. J. Mol. Struct. 1999, 485, 305. (e) Gillespie, R. J. Coord. Chem. Rev. 2000, 51, 197.

Cite this work

Researchers should cite this work as follows:

  • Baudilio Tejerina (2014), "Valence Shell Electron Repulsion simulator," (DOI: 10.4231/D34J09X16).

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  1. nanoelectronics
  2. Theoretical Chemistry
  3. theoretical exercises
  4. molecular modeling
  5. molecular simulations
  6. molecular structure
  7. quantum chemistry
  8. molecular geometry
  9. NCN@Northwestern Supported
  10. Northwestern University
  11. NCN Supported