English

ExoMol molecular line lists - XXVI: spectra of SH and NS

Solar and Stellar Astrophysics 2018-05-02 v1 Earth and Planetary Astrophysics Astrophysics of Galaxies Chemical Physics

Abstract

Line lists for the sulphur-containing molecules SH (the mercapto radical) and NS are computed as part of the ExoMol project. These line lists consider transitions within the XX 2Π{}^2\Pi ground state for 32^{32}SH, 33^{33}SH, 34^{34}SH and 32^{\text{32}}SD, and 14^{14}N32^{32}S, 14^{14}N33^{33}S, 14^{14}N34^{34}S, 14^{14}N36^{36}S and 15^{15}N32^{32}S. Ab initio potential energy (PEC) and spin-orbit coupling (SOC) curves are computed and then improved by fitting to experimentally observed transitions. Fully ab initio dipole moment curves (DMCs) computed at high level of theory are used to produce the final line lists. For SH, our fit gives a root-mean-square (rms) error of 0.03 cm1^{-1} between the observed (vmax=4v_{\rm max}=4, Jmax=34.5J_{\rm max} = 34.5) and calculated transitions wavenumbers; this is extrapolated such that all XX 2Π^2\Pi rotational-vibrational-electronic (rovibronic) bound states are considered. For 32^{\text{32}}SH the resulting line list contains about 81000 transitions and 2300 rovibronic states, considering levels up to vmax=14v_{\rm max} = 14 and Jmax=60.5J_{\rm max} = 60.5. For NS the refinement used a combination of experimentally determined frequencies and energy levels and led to an rms fitting error of 0.002 cm1^{-1}. Each NS calculated line list includes around 2.8 million transitions and 31000 rovibronic states with a vibrational range up to v=53v=53 and rotational range to J=235.5J=235.5, which covers up to 23000 cm1^{-1}. Both line lists should be complete for temperatures up to 5000 K. Example spectra simulated using this line list are shown and comparisons made to the existing data in the CDMS database. The line lists are available from the CDS (http://cdsarc.u-strasbg.fr) and ExoMol (www.exomol.com) data bases.

Keywords

Cite

@article{arxiv.1803.09724,
  title  = {ExoMol molecular line lists - XXVI: spectra of SH and NS},
  author = {Sergei N. Yurchenko and Wesley Bond and Maire N. Gorman and Lorenzo Lodi and Laura K. McKemmish and William Nunn and Rohan Shah and Jonathan Tennyson},
  journal= {arXiv preprint arXiv:1803.09724},
  year   = {2018}
}