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The interaction between a pair of hydrogen (H) atoms embedded in a metal matrix has been studied by using the self-consistent-field molecular-orbital method. The total energy of the cluster as a function of H-H separation reveals two minima corresponding to the bond lengths of molecular hydrogen and metal-hydrogen dimer. It is suggested that the stronger metal-hydrogen bonding may be responsible for the 2.1 A{} minimum H-H distance observed by Switendick in stable metal hydrides.
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Rao et al. (1985) studied this question.
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