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Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations

Published inChemical physics letters, vol. 190, no. 1-2, p. 29-35
Publication date1992
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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Citation (ISO format)
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. doi: 10.1016/0009-2614(92)86097-2
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ISSN of the journal0009-2614
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