title: Self-consistent continuum solvation (SCCS): the case of charged systems.
abstract: The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great challenge because of the large electrostatic interactions between the solute and the solvent. The SCCS model is tested over 106 monocharged species, both cations and anions, and we demonstrate its flexibility, notwithstanding its much reduced set of parameters, to describe charged species in solution. Remarkably low mean absolute errors are obtained with values of 2.27 and 5.54 kcal/mol for cations and anions, respectively. These results are comparable or better than the state of the art to describe solvation of charged species in water. Finally, differences of behavior between cations and anions are discussed.
authors: Institut Carnot de Bourgogne, UMR 6303 CNRS - Université de Bourgogne, BP 47870, F-21078 Dijon, France.
authors: C
authors: C
authors: Dupont
authors: O
authors: O
authors: Andreussi
authors: N
authors: N
authors: Marzari
mesh_terms: D007477:Ions / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D007477:Ions; D014867:Water