Abstract

DERIABINA, A. et al. Desarrollo de un campo de fuerzas de mecánica molecular para la interacción de Na⁺ con agua. Rev. mex. fis. [online]. 2006, vol.52, n.1, pp.74-79. ISSN 0035-001X.

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⁺+ (H₂O)_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⁺... O potential has the values of 2.569Å and 1.8 kcal/mol for the equilibrium distance and depth of energy well respectively.

Keywords : Potential functions; ion-water interactions; molecular mecanics; HF; MP2.