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Unrestricted Hartree-Fock calculations with large basis sets, including d-functions, and the estimation of the correlation energy, show that the potential energy surface for the Li-CO2 complex is built from the crossing of two states, each of them corresponding to a different electron arrangement. One has a strong ionic character and the other is of van der Waals type. Each portion of the energy surface presents a minimum, which is stable in respect to the dissociation limit.

Anab initio study of the relative stability for the states2A1g and2Eg of C2H6+ has been carried out. The results of the Open Shell Restricted Hartree-Fock calculations lead to assign the2A1g as the ground state of the molecule in agreement with previous SCF calculations.