Ab initio Hartree-Fock calculations have been performed on hydrogen molecules in silicon using cluster models. A tetrahedral site for the hydrogen molecule is a stable trapping site, and the calculated vibrational frequency of the hydrogen molecule is 4500±45 cm-1, which is in reasonable agreement with the experimentally reported frequency of H2 in the silicon crystal. The hydrogen molecule is belived to rotate at the tetrahedral site at room temperature.
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Nakamura et al. (1997) studied this question.
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