Yurchenko, S; Szabó, I; Pyatenko, E; Tennyson, J; (2018) ExoMol line lists XXXI: spectroscopy of lowest eights electronic states of C₂. Monthly Notices of the Royal Astronomical Society , 480 (3) pp. 3397-3411. 10.1093/mnras/sty2050.

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Abstract

Accurate line lists for the carbon dimer, C₂, are presented. These line lists cover rovibronic transitions between the eight lowest electronic states: X¹∑⁺_{g}, a³Π_{u}, A¹Π_{u}, b³∑⁻_{g}, c³∑⁺_{u}, d³Π_{g}, B¹Δ_{g}, B'¹∑⁺_{g}. Potential energy curves (PECs) and transition dipole moment curves are computed on a large grid of geometries using the aug-cc-pwCVQZ-DK/MRCI level of theory including core and core–valence correlations and scalar relativistic energy corrections. The same level of theory is used to compute spin-orbit and electronic angular momentum couplings. The PECs and couplings are refined by fitting to the empirical (MARVEL) energies of ¹²C₂ using the nuclear-motion program DUO. The transition dipole moment curves are represented as analytical functions to reduce the numerical noise when computing transition line strengths. Partition functions, full line lists, Landé-factors, and lifetimes for three main isotopologues of C₂ (¹²C₂, ¹³C₂, and ¹²C¹³C) are made available in electronic form from the CDS (http://cdsarc.u-strasbg.fr) and ExoMol (www.exomol.com) data bases.

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