Lithium salt dissociation in non-aqueous electrolytes modeled by ab initio calculations

Artikel i vetenskaplig tidskrift, 2006

The dissociation of seven different lithium salts has been investigated using standard computational chemistry methods addressing the solvation via direct coordination by solvent molecules and via computing the total free energies in solution by a continuum method. The different methods to study lithium salt dissociation are evaluated with respect to total and partial contributions. Recommendations for further use as a qualitative tool are made. © 2006 Elsevier B.V. All rights reserved.