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.

Researchers should cite this work as follows:

• Baudilio Tejerina (2014), "Valence Shell Electron Repulsion simulator," https://nanohub.org/resources/vsepr. (DOI: 10.4231/D34J09X16).

  BibTex | EndNote

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