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ExoMol line lists XXXI: spectroscopy of lowest eights electronic states of C2

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Accurate line lists for the carbon dimer, C$_2$, are presented. These line lists cover rovibronic transitions between the eight lowest electronic states: $X\,{}^{1}\Sigma_{g}^{+}$, $a\,{}^{3}\Pi_{u}$, $A\,{}^{1}\Pi_{u}$, $b\,^{3}\Sigma_{g}^{-}$, $b\,^{3}\Sigma_{g}^{-}$, $c\,^{3}\Sigma_{u}^{+}$, $d\,{}^{3}\Pi_{g}$, $B\,{}^{1}\Delta_{g}$,… Click to show full abstract

Accurate line lists for the carbon dimer, C$_2$, are presented. These line lists cover rovibronic transitions between the eight lowest electronic states: $X\,{}^{1}\Sigma_{g}^{+}$, $a\,{}^{3}\Pi_{u}$, $A\,{}^{1}\Pi_{u}$, $b\,^{3}\Sigma_{g}^{-}$, $b\,^{3}\Sigma_{g}^{-}$, $c\,^{3}\Sigma_{u}^{+}$, $d\,{}^{3}\Pi_{g}$, $B\,{}^{1}\Delta_{g}$, $B^\prime\,{}^{1}\Sigma_{g}^{+}$. 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 $^{12}$C$_2$ 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, Land\'{e}-factors and lifetimes for three main isotopologues of C$_2$ ($^{12}$C$_2$,$^{13}$C$_2$ and $^{12}$C$^{13}$C) are made available in electronic form from the CDS (this http URL) and ExoMol (www.exomol.com) databases.

Keywords: exomol line; line; sigma sigma; line lists; spectroscopy; electronic states

Journal Title: Monthly Notices of the Royal Astronomical Society
Year Published: 2018

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