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Valence Shell Electron Pair Repulsion simulator

By Baudilio Tejerina

Northwestern University

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

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Version 1.1.1 - published on 07 Mar 2014

doi:10.4231/D3DF6K36W cite this

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System with N=5 showing the typical trigonal bipyramid structure. 12-particle system 17 particle system calculated with VSEPR and plotted with MolST

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Abstract

This tool calculates the distribution of N particles (from two to sixty) 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 distribution with the lowest energy? This tool is intended to perform the calculations required to study this sort of problem.

We can regard this problem as a generalized version of the VSEPR model, which justifies the molecular structure of simple systems by the distribution of the pairs of valence electrons in the space of a central atom.

References

(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.

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Researchers should cite this work as follows:

  • Baudilio Tejerina (2014), "Valence Shell Electron Pair Repulsion simulator," https://nanohub.org/resources/vsepr. (DOI: 10.4231/D3DF6K36W).

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