|Title||A Linear-scaling Self-consistent Generalization of the Multistate Empirical Valence Bond Method for Multiple Excess Protons in Aqueous Systems|
|Publication Type||Journal Article|
|Year of Publication||2005|
|Authors||Wang, F, Voth, GA|
|Journal||J Chem Phys|
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.