ExoMol Line Lists -- LXII: Ro-Vibrational Energy Levels and Line-Strengths for the Propadienediylidene (C3) in its Ground Electronic State
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arXiv
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| Format: | Preprint |
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2024
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| author | Lynas-Gray, A. E. Polyansky, O. L. Tennyson, J. Yurchenko, S. N. Zobov, N. F. |
| author_facet | Lynas-Gray, A. E. Polyansky, O. L. Tennyson, J. Yurchenko, S. N. Zobov, N. F. |
| contents | Improved opacities are needed for modelling the atmospheres and evolution of cool carbon-rich stars and extra-solar planets; in particular, contributions made by the astrophysically important propadienediylidene (C$_3$) molecule need, at a minimum, to be determined using a line list which includes all significant transitions in the energy range of interest. We report variational calculations giving ro-vibrational energy levels and corresponding line-strengths for $^{12}$C$_3$, $^{12}$C$^{13}$C$^{12}$C and $^{12}$C$^{12}$C$^{13}$C. In the $^{12}$C$_3$ case we obtain 2166503 ro-vibrational state energies $\le$ 20000 cm$^{-1}$ for the electronic $\tilde{X}^1 Σ_g^+$ ground-state. Comparison with experiment indicates a maximum error of +/- 0.03 cm$^{-1}$ in calculated positions of lines involving an upper state energy $\lesssim$ 4000 cm$^{-1}$. For lines with upper state energies $\gtrsim$ 4000 cm$^{-1}$ to have comparable line-position accuracies, conical intersections would need to be accounted for in an adopted potential energy surface. Line lists and associated opacities are provided in the ExoMol Database http://www.exomol.com ). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_18250 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | ExoMol Line Lists -- LXII: Ro-Vibrational Energy Levels and Line-Strengths for the Propadienediylidene (C3) in its Ground Electronic State Lynas-Gray, A. E. Polyansky, O. L. Tennyson, J. Yurchenko, S. N. Zobov, N. F. Solar and Stellar Astrophysics Earth and Planetary Astrophysics Astrophysics of Galaxies Chemical Physics Improved opacities are needed for modelling the atmospheres and evolution of cool carbon-rich stars and extra-solar planets; in particular, contributions made by the astrophysically important propadienediylidene (C$_3$) molecule need, at a minimum, to be determined using a line list which includes all significant transitions in the energy range of interest. We report variational calculations giving ro-vibrational energy levels and corresponding line-strengths for $^{12}$C$_3$, $^{12}$C$^{13}$C$^{12}$C and $^{12}$C$^{12}$C$^{13}$C. In the $^{12}$C$_3$ case we obtain 2166503 ro-vibrational state energies $\le$ 20000 cm$^{-1}$ for the electronic $\tilde{X}^1 Σ_g^+$ ground-state. Comparison with experiment indicates a maximum error of +/- 0.03 cm$^{-1}$ in calculated positions of lines involving an upper state energy $\lesssim$ 4000 cm$^{-1}$. For lines with upper state energies $\gtrsim$ 4000 cm$^{-1}$ to have comparable line-position accuracies, conical intersections would need to be accounted for in an adopted potential energy surface. Line lists and associated opacities are provided in the ExoMol Database http://www.exomol.com ). |
| title | ExoMol Line Lists -- LXII: Ro-Vibrational Energy Levels and Line-Strengths for the Propadienediylidene (C3) in its Ground Electronic State |
| topic | Solar and Stellar Astrophysics Earth and Planetary Astrophysics Astrophysics of Galaxies Chemical Physics |
| url | https://arxiv.org/abs/2410.18250 |