The calculated rovibronic spectrum of scandium hydride,ScH |
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Authors: | Lorenzo Lodi Sergei N Yurchenko |
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Institution: | 1. Department of Physics &2. Astronomy, University College London, London, United Kingdom;3. Astronomy, University College London, London, United Kingdomhttps://orcid.org/0000-0001-9286-9501 |
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Abstract: | The electronic structure of six low-lying electronic states of scandium hydride, X?1Σ+, a?3Δ, b?3Π, A?1Δ, c?3Σ+ and B?1Π, is studied using multi-reference configuration interaction as a function of bond length. Diagonal and off-diagonal dipole moment, spin–orbit coupling and electronic angular momentum curves are also computed. The results are benchmarked against experimental measurements and calculations on atomic scandium. The resulting curves are used to compute a line list of molecular rovibronic transitions for 45ScH. |
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Keywords: | diatomics electronic structure rovibronic transitions |
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