An ab initio study of the binding of N2 to Na+ and K+

Abstract The binding energies of N 2 to Na + and K + are computed, using the SCF supermolecule approach with extended basis sets together with the counterpoise correction computed in two extreme ways, and supplemented by a perturbation calculation of the dispersion energy. Inclusion of the calculated zero-point energy and the additional correction due to the variation of the correlation in N 2 upon complexation leads to an Na + -N 2 binding of −7.9 to −8.1 kcal/mole (compared to a measured enthalpy of −8 ± 0.5) and to a corresponding theoretical value computed for K + -N 2 of −4.6 to −4.8 kcal/mole.