ExoMol line lists – LXII. Ro-vibrational energy levels and line strengths for the propadienediylidene (C3) in its ground electronic state
Year: 2024
Type: article
Abstract: ABSTRACT 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 (${\mathrm{C}}_{3}$) 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 $^{12}{\mathrm{C}}_3$, $^{12}{\mathrm{C}}^{13}{\mathrm{C}}^{12}{\mathrm{C}}$, and $^{12}{\mathrm{C}}^{12}{\mathrm{C}}^{13}{\mathrm{C}}$. In the $^{12}{\mathrm{C}}_3$ case, we obtain 2166 503 ro-vibrational state energies $\leqslant$2000 cm−1 for the electronic $\tilde{X}{\, }^{1}{\Sigma _{\rm g}}^{+}$ ground state. Comparison with experiment indicates a maximum error of $\pm 0.03$ ${\rm cm}^{-1}$ in calculated positions of lines involving an upper state energy $\lessapprox$4000 cm−1. For lines with upper state energies $\gtrapprox$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 data base (http://www.exomol.com).
Language: English
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,012
Funders: Department for Business, Energy and Industrial Strategy, UK Government, UK Research and Innovation, University of Cambridge, University of Leicester, University College London, University of Oxford, European Commission, Science and Technology Facilities Council, Institute of Applied Physics, Russian Academy of Sciences, H2020 European Research Council
Awards: G1259507762, G1525616127, G1541806023, G1736745720, G1771230537, G2073976794, G2076157637, G2240879383, G3149743720, G3608914509, G3635537390, G3641108176, G3680780005, G3718830055, G3911511115, ExoMolHD: Precision spectroscopic data for studies of exoplanets and other hot atmospheres, G4022262583, G434337789, G5660267321, G5997058474, G6181174915, G6537386148, G6695166813, G6802598382, G6955735330, G7108246583, G7447190122, G7573294876, G7615445472, G7629755209, G7702914472, Modelling the non-LTE spectra of exoplanets, G7937591081, G8150249736, G8491386411, G8695159654, G878803593
OpenAlex ID: W4403745633