On bonding in transition-metal helide ions

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Abstract
CASSCF calculations are reported for the low-lying states of TiHe2+ and the lowest bound state of VHe3+. The computed dissociation energies D 0 are 0·16 and 0·69 eV and the equilibrium distances R 0 213 and 189 pm, respectively. The experimentally observed but metastable VHe3+ is estimated to have a very long lifetime. Corresponding calculations on AlHe3+ give D 0 and R 0 of 1·19 eV and 167 pm, respectively. Numerical one-centre expansion calculations on HeH+, BeHe++ and TiHe++ give much worse results than previously obtained for hydrides.