Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations
|Published in||Chemical Physics Letters. 1992, vol. 190, no. 1-2, p. 29-35|
|Abstract||The gas-phase protonation mechanism of ferrocene is investigated using an effective potential describing electrostatic, polarization and short-range repulsion energy components. The parameters of the potential are deduced from a least-squares fit to energy profiles calculated using local-spin density or Hartree—Fock methods. It is shown that this model, which provides a clear physical interpretation, leads to a good description of this reaction mechanism. In addition, a molecular dynamics simulation of ferrocene based on an intramolecular force field developed in this work is presented.|
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|Research group||Groupe Weber|
|JUNGWIRTH, Pavel, STUSSI, Dominique, WEBER, Jacques. Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations. In: Chemical Physics Letters, 1992, vol. 190, n° 1-2, p. 29-35. https://archive-ouverte.unige.ch/unige:2933|