Abstract
Ab initio unrestricted Hartree-Fock (UHF) calculations were carried out with a relatively large basis set in order to search for the equilibrium geometries of eight doublet electronic states of the AlH 2 radical. The results indicate that among these eight states there are three unstable states and one Rydberg state. The predicted equilibrium geometries for the X 2 A 1 and 2 B 1 states are in good agreement with the available experimental and configuration interaction (CI) results. The vibrational frequencies in the five stable states were calculated under the assumptions of valence forces. On the basis of the energetic results, some qualitative predictions about the electronic spectra of AlH 2 are also presented.
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