Desarrollo de un campo de fuerzas de mecánica molecular para la interacción de Na$^{ + }$ con agua

Abstract

Molecular Mechanics potential functions of 1-6-12 type have been proposed to describe sodium ion -- water interactions. The coefficients of the potential functions are adjusted to reproduce both ab-initio quantum mechanics data for Na$^{ + }$- (H$_{2}$O)$_{n}$ clusters (n varying from 1 to 6) and experimental data permitting evaluate differential enthalpies of these cluster formations at 0K. The 6-12 part of Na$^{ + }$\ldots O potential has the values of 2.569{\AA} and 1.8 kcal/mol for the equilibrium distance and depth of energy well respectively.