Abstract
Standard ab initio methods are used to characterize some types of hydride, BeH2, BeH+2 and SH6, which have not been studied extensively either experimentally or theoretically. BeH+2 is an example where the equilibrium structure of an AB2 system exhibits symmetry breaking, i.e., the two AB bonds are different lengths. The SH6 molecule is not yet known experimentally. Though thermodynamically unstable, it is predicted to be kinetically stable, since the barrier to dissociation is found to be more than 200 kJ mol-1. If it could be synthesized, it could become a potentially valuable hydrogen carrier system.
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