ExoMol molecular line lists – XXVI: spectra of SH and NS.

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 <italic>X</italic>2Π ground state for 32SH, 33SH, 34SH,36SH and, 32SD, and 14N32S, 14N33S, 14N34S, 14N36S, and 15N32S. <italic>Ab initio</italic> potential energy (PEC) and spin-orbit coupling (SOC) curves are computed and then improved by fitting to experimentally observed transitions. Fully <italic>ab initio</italic> 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 cm−1 between the observed ( $v$ max = 4, <italic>J</italic>max = 34.5) and calculated transitions wavenumbers; this is extrapolated such that all <italic>X</italic>2Π rotational-vibrational-electronic (rovibronic) bound states are considered. For 32SH the resulting line list contains about 81 000 transitions and 2300 rovibronic states, considering levels up to $v$ max = 14 and <italic>J</italic>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 cm−1. Each NS-calculated line list includes around 2.8 million transitions and 31 000 rovibronic states with a vibrational range up to $v$  = 53 and rotational range up to <italic>J</italic> = 235.5, which covers up to 23 000 cm−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 data base. The line lists are available from the CDS (<ext-link>http://cdsarc.u-strasbg.fr</ext-link>) and ExoMol (<ext-link>www.exomol.com</ext-link>) data bases. [ABSTRACT FROM AUTHOR]