Analytical potential from ab initio calculations for the Fe+-H2O and Feo-H2O systems |
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| Authors: | A. Gonz lez-Lafont,J. M. Lluch,A. Oliva,J. Bertr n |
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| Affiliation: | A. González-Lafont,J. M. Lluch,A. Oliva,J. Bertrán |
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| Abstract: | Analytical intermolecular potentials for the Fe+?H2O and Feo?H2O systems have been determined from ab initio calculations. Interaction energies for a lot of points along the two potential energy surfaces were calculated using Huzinga's MINI ?2 basis set. The results obtained were fitted to an analytical function containing 11 adjustable parameters that we have already used with success for the Fe2+?H2O system. The goodness of the generated intermolecular potentials is discussed. |
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