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Infrared activity of hydrogen molecules trapped in Si

Hourahine, B. and Jones, R. (2003) Infrared activity of hydrogen molecules trapped in Si. Physical Review B: Condensed Matter and Materials Physics, 67 (12). ISSN 1098-0121

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The rovibrational-translational states of a hydrogen molecule moving in a cage site in Si, when subjected to an electrical field arising from its surroundings, are investigated. The wave functions are expressed in terms of basis functions consisting of the eigenfunctions of the molecule confined to move in the cavity and rovibrational states of the free molecule. The energy levels, intensities of infrared and Raman transitions, effects of uniaxial stress, and a neighboring oxygen defect are found and compared with existing experimental data.