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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1016/0277-9536(87)90100-6

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1432-2234

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Toward accurate solvation dynamics of lanthanides

Authors: Aude Marjolin Christophe Gourlaouen Carine Clavaguéra Pengyu Y Ren Johnny C Wu Nohad Gresh JeanPierre Dognon JeanPhilip Piquemal
Publish Date: 2012/03/17
Volume: 131, Issue: 4, Pages: 1198-
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Abstract

In this contribution we focused on the use of polarizable force fields to model the structural energetic and thermodynamical properties of lanthanides and actinides in water In a first part we chose the particular case of the ThIV cation to demonstrate the capabilities of the AMOEBA polarizable force field to reproduce both reference ab initio gasphase energetics and experimental data including coordination numbers and radial distribution functions Using such model we predicted the first polarizable force field estimate of ThIV solvation free energy which accounts for −1638 kcal/mol In addition we proposed in a second part of this work a full extension of the SIBFA Sum of Interaction Between Fragments Ab initio computed polarizable potential to lanthanides LaIII and LuIII and to actinides ThIV in water We demonstrate its capabilities to reproduce all ab initio contributions as extracted from energy decomposition analysis computations including manybody charge transfer and discussed its applicability to extended molecular dynamics and its parametrization on highlevel postHartree–Fock dataTwo of the authors C G and JP D thank the direction of simulation and experimental tools of the CEA nuclear energy division CEA/DEN/RBPCH for financial support This work was granted access to the HPC resources of CCRT/CINES/IDRIS under the allocation x2011086146 made by GENCI Grand Equipement National de Calcul Intensif

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