AI Article Synopsis
- The low-energy absorption spectra of SO in the ultraviolet range are calculated for different isotopes using advanced potential energy surfaces (PESs).
- Contributions from various ro-vibrational states lead to broadened thermally averaged spectra while preserving important features.
- The calculated absorption peaks show a linear increase in isotope shifts with energy, aligning well with experimental results.
Article Abstract
The low-energy wing of the C∼B21←X∼A absorption spectra for SO in the ultraviolet region is computed for the 32S,S,S and S isotopes, using the recently developed ab initio potential energy surfaces (PESs) of the two electronic states and the corresponding transition dipole surface. The state-resolved absorption spectra from various ro-vibrational states of SO(X∼A) are computed. When contributions of these excited ro-vibrational states are included, the thermally averaged spectra are broadened but maintain their key characters. Excellent agreement with experimental absorption spectra is found, validating the accuracy of the PESs. The isotope shifts of the absorption peaks are found to increase linearly with energy, in good agreement with experiment.
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| http://dx.doi.org/10.1063/1.4980124 | DOI Listing |
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