Calculated rotational and rovibrational spectra of D2S and HDS
Miller, S., Tennyson, J., Rosmus, P., Senekowitsch, J. and Mills, I. (1990) Calculated rotational and rovibrational spectra of D2S and HDS. Journal of Molecular Spectroscopy, 143 (1). pp. 61-80. ISSN 0022-2852
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To link to this item DOI: 10.1016/0022-2852(90)90261-N
Rovibrational energy levels, transition frequencies, and linestrengths are computed variationally for the sulfur hydrides D2S and HDS, using ab initio potential energy and dipole surfaces. Wave-numbers for the pure rotational transitions agree to within 0.2 cm−1 of the experimental lines. For the fundamental vibrational transitions, the band origins for D2S are 860.4, 1900.6, and 1912.0 cm−1 for ν2, ν1, and ν3, respectively, compared with the corresponding experimental values of 855.4, 1896.4, and 1910.2 cm−1. For HDS, we compute ν2 to be 1039.4 cm−1, compared with the experimental value of 1032.7 cm−1. The relative merits of local and normal mode descriptions for the overtone stretching band origins are discussed. Our results confirm the local mode nature of the H2S, D2S, and HDS system.