The singlet, triplet, and quintet states of AlB below about 30thinsp;000 cmminus;1are studied theoretically to facilitate spectroscopic investigations and for comparison with analogous calculations on the Al2and B2molecules. The ground state of AlB isXthinsp;3Sgr;minus;with a dissociation energy of 1.96plusmn;0.06 eV. TheAthinsp;3Pgr; state is computed to lie only 610 cmminus;1above the ground state. Since transitions from the (2)3Sgr;minus;state to both theXthinsp;3Sgr;minus;andAthinsp;3Pgr; states are predicted to be relatively strong, these transitions in the region of 17thinsp;000ndash;18thinsp;000 cmminus;1should be an excellent means of characterizing AlB and of determining theXminus;Aseparation. The adiabatic ionization potential to form theXthinsp;2Sgr;+ground state of AlB+is estimated to be 7.05 eV. Overall the spectroscopy of AlB is much more similar to Al2than B2.
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