A Linear-scaling Self-consistent Generalization of the Multistate Empirical Valence Bond Method for Multiple Excess Protons in Aqueous Systems

TitleA Linear-scaling Self-consistent Generalization of the Multistate Empirical Valence Bond Method for Multiple Excess Protons in Aqueous Systems
Publication TypeJournal Article
Year of Publication2005
AuthorsWang, F, Voth, GA
JournalJ Chem Phys
Volume122
Pagination144105
Abstract

An extension to the multistate empirical valence bond (MS-EVB) method is presented in this paper that is capable of treating multiple excess protons within the context of molecular-dynamics simulation. The computational cost of the method scales linearly with respect to the number of excess protons. Calculations for a 0.44 M HCl systems are carried out to illustrate the multiproton extension of the MS-EVB method. A significant decrease in the Eigen-type H(9)O(4)(+) cation is observed in the contact ion-pair configuration formed between Cl(-) and hydronium ions.

DOI10.1063/1.1881092