Abstract
The vibrational modes of a recently proposed diatomic hydrogen complex in Si are examined through ab initio pseudopotential calculations. The hydrogen atom occupying the bond-centered position of the complex is found to have a higher stretching frequency of 2070 ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}1}$ as compared to 1480 ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}1}$ for the antibonding-centered hydrogen atom. This frequency shift results from the different orbital hybridizations of the two central Si atoms of the complex.
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