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Revista mexicana de física
versão impressa ISSN 0035-001X
Resumo
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.
Palavras-chave : Potential functions; ion-water interactions; molecular mecanics; HF; MP2.