THE ELECTRONIC STRUCTURE OF LiAl AND ITS POSITIVE ION

Author Institution: Department of Chemistry, Michigan State UniversityThe ground state ($^{1}\Sigma^{+}$) and several low lying excited states (including the $^{1}\Sigma^{-}, ^{3}\Sigma^{-}, ^{1}\Pi$, and $^{3}\Pi$) of LiAl are characterized by MCSCF, MRCI, and ACPF techniques using large correlation consistent basis sets. The ground state of LiAl has a calculated vibrational frequency of $308 cm^{-1}$, a bond length of 2.83 Angstroms, and a dissociation energy of 0.805 eV. All of the excited states of LiAl studied, thus far, dissociate to ground state Al($^{2}P$) atom and to a first excited state Li($^{2}P$) atom. These excited states have vertical excitation energies within $15000 cm^{-1}$ of the ground state. The positive ion of LiAl and its excited states have been included in this study and are characteristic of a positively charged Li atom electrostatically bound to a neutral Al atom