Institut Carnot de Bourgogne, UMR 6303 CNRS - Université de Bourgogne, BP 47870, F-21078 Dijon, France.
J Chem Phys. 2013 Dec 7;139(21):214110. doi: 10.1063/1.4832475.
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.
这里应用了最近开发的自洽连续溶剂化模型（SCCS）[O. Andreussi、I. Dabo 和 N. Marzari，J. Chem. Phys. 136, 064102（2012）]来描述水溶液中的带电物种。由于溶质和溶剂之间存在很大的静电相互作用，因此描述溶液中的离子是一个巨大的挑战。SCCS 模型在超过 106 种单价物种（阳离子和阴离子）上进行了测试，我们证明了它的灵活性，尽管它的参数集大大减少，但仍然可以描述溶液中的带电物种。阳离子和阴离子的平均绝对误差分别为 2.27 和 5.54 kcal/mol，这两个值非常低。这些结果与描述水溶液中带电物种溶剂化的最新技术相当或更好。最后，讨论了阳离子和阴离子之间的行为差异。
