POTENTIAL OF INTERACTION OF LI-CHAIN OF A PERFLUORINATED SULFOCATIONIC MEMBRANE( WITH THE SIDE)

A three-dimensional potential of interaction of a lithium cation with the side chain of a perfluorinated sulfocationic membrane was construc ted. This potential takes into account both the Lennard-Jones and Coul ombic contributions. The Coulombic contribution was calculated using a semiempirical quantum-chemical method of SCF in terms of MOs presente d by an LCAO within the MNDO approximation. The potentials were calcul ated for two cases: (1) taking into account the changes in the electro n densities of the cation and sulfogroup and (2) neglecting these chan ges (atom-atom approximation). The results, as well as the correspondi ng energy profiles describing the migration of the lithium cation in a dry membrane, were compared.