We apply the multiple scattering cluster‐in‐condensed‐matter technique to study the electronic structure of an interstitial hydrogen atom in an octahedral cluster of ferromagnetic nickel in a condensed matter‐like boundary potential. From the calculation we obtain the approximate absorption energies, the vibrational frequencies for hydrogen, the effect on the magnetic moment of the cluster, and the change in local paramagnetic susceptibility and hyperfine field at the hydrogen and neighboring nickel sites. The obtained values compare favorably with available experimental data. The bonding between the hydrogen and the nickel is discussed, by comparing the results with those for H2, Ni2, and Ni2H2 molecules.
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