Potential of interaction between the lithium cation and the sulfo group of an aromatic polyamide

A three-dimensional potential for the interaction between the lithium cation and the sulfo group of an aromatic polyamide including both the Lennard—Jones and Coulomb contributions was constructed. The Coulomb contribution was calculated using the semiempirical quantum-chemical MNDO method. The potentials accounting for the changes in the electron densities at the cation and the sulfo group and neglecting these changes (the atom—atom approximation) and the corresponding energy profiles of the migration of the lithium cation in a perfectly dry membrane were compared.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1237–1240, July, 1995.This work was supported by the Russian Foundation for Basic Research (Project No. 93-03-4205).