Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

A. Marjolin (1, 2) , C. Gourlaouen (3) , Carine Clavaguéra (4) , J. -P. Dognon (1) , J. -P. Piquemal (2)

1 LCCEf - Laboratoire de Chimie de Coordination des Eléments f (LCF)
2 LCT - Laboratoire de chimie théorique
3 Laboratoire de Chimie Quantique
4 DCMR - Laboratoire des mécanismes réactionnels

We propose an energy decomposition analysis of mono aqua systems of both open and closed shell lanthanide and actinide cations using the CSOV scheme. We compared the values obtained with either large f-in-core or small core quasi relativistic pseudopotentials and computed the unpaired electrons contribution to the polarization energy component. Through a quasi-systematic approach on a number of chosen f-element cations, we quantified the different trends across both series for each contribution. This work is an important preliminary step for the acquisition of reference ab initio data for further parameterization of polarizable force fields for lanthanides and actinides. (Cop) 2013 Elsevier B. V. All rights reserved.

Domaines: Chimie théorique et/ou physique

A. Marjolin, C. Gourlaouen, Carine Clavaguéra, J. -P. Dognon, J. -P. Piquemal. Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes. Chemical Physics Letters, 2013, 563, pp.25-29. ⟨10.1016/j.cplett.2013.01.066⟩. ⟨hal-00880177⟩