M. Spoliti et al., STABILITY AND VIBRATIONAL-SPECTRA OF ION-PAIRS FORMED BY [CN-] AND [NO-] WITH [LI+] AND [NA+], Journal of molecular structure. Theochem, 118(1), 1994, pp. 41-55
MP2, MP4 and CID calculations are reported for the linear and bent str
uctures found throughout the potential energy surface scanning of the
ion pairs formed by [CN-] and [NO-] with [Li+] and [Na+]. The stabilit
y of each stationary point, corresponding to the isomers [M(+)][NC-] a
nd [M(+)][CN-] and [M(+)][NO-] and [M(+)][ON-]([M(+)] = [Li+] and [Na]), is discussed and the theoretical vibrational spectra are compared
with the experimental results. The study includes are investigation of
the energy surface of the [Li+][NO2-] ion pair.