Theoretica chimica acta

, Volume 84, Issue 3, pp 195–215 | Cite as

Structure and electron density distribution of the nitrate ion and urea molecule upon protonation

  • Guus J. M. Velders
  • Dirk Feil


The changes in the structure and electron density distribution of the nitrate ion and urea molecule upon the presence of a point charge are discussed. Analyses of the Cambridge Structural Database are performed as well as Hartree-Fock calculations on the appropriate molecules in the presence of a point charge. The Hartree-Fock calculations confirm the correlations in structural parameters found in the database. A charge analysis of the molecules explains part of the structural changes caused by the presence of the point charge. The electrostatic potential and Laplacian of the electron density distribution explain the position of the point charge relative to the molecules.

Key words

Hartree-Fock Charge analysis Electrostatic potential Laplacian of charge density 


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Copyright information

© Springer-Verlag 1992

Authors and Affiliations

  • Guus J. M. Velders
    • 1
  • Dirk Feil
    • 1
  1. 1.Chemical Physics LaboratoryUniversity of TwenteEnschedeThe Netherlands

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