Abstract
We extend the AMOEBA polarizable molecular mechanics force field to the Fe2+ cation in its singlet, triplet, and quintet spin states. Required parameters are obtained either directly from first principles calculations or optimized so as to reproduce corresponding interaction energy components in a hexaaquo environment derived from quantum mechanical energy decomposition analyses. We assess the importance of the damping of point-dipole polarization at short distance as well as the influence of charge-transfer for metal-water interactions in hydrated Fe2+; this analysis informs the selection of model systems employed for parametrization. We validate our final Fe2+ model through comparison of molecular dynamics (MD) simulations to available experimental data for aqueous ferrous ion in its quintet electronic ground state.
Original language | English (US) |
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Pages (from-to) | 3062-3071 |
Number of pages | 10 |
Journal | Journal of Chemical Theory and Computation |
Volume | 9 |
Issue number | 7 |
DOIs | |
State | Published - Jul 9 2013 |