ExoMol line lists. Spectra of SH and NS Virtual Observatory Resource

Authors
  1. Yurchenko S.N.
  2. Bond W.
  3. Gorman M.N.
  4. Lodi L.
  5. McKemmish L.K.
  6. Nunn W.,Shah R.
  7. Tennyson J.
  8. Published by
    CDS
Abstract

Line lists for sulphur containing molecules SH (the mercapto radical) and NS are computed as part of the ExoMol project. These line lists consider transitions within the ground electronic state for isotopologues of SH and NS. 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 the high level of theory are used to produce the final line list. For SH, our fit gives a root-mean-square (rms) error of 0.03cm^-1^ between the observed (v_max_=4, J_max_=34.5) and calculated transitions wavenumbers; this is extrapolated such that all possible X bound states are considered. For ^32^SH the resulting line list contains about 81,000 transitions and 2300 rovibronic states, considering levels up to vmax=14 and Jmax=60.5. For NS the refinement using a combination of experimentally-determined frequencies and derived energy levels rms errors of 0.002cm^-1^ and 0.03cm^-1^, respectively. Each NS calculated line lists includes around 3.2 million transitions and 31000 rovibronic states with a vibrational range up to v=53 and rotational range to J=235.5 which covers up to 39000cm^-1^. Both line lists should be complete for temperatures up to 5000K. Example spectra simulated using this line list are shown and comparisons made to the existing data in the CDMS database.

Keywords
  1. Atomic physics
Bibliographic source Bibcode
2018MNRAS.478..270Y
See also HTML
https://cdsarc.cds.unistra.fr/viz-bin/cat/J/MNRAS/478/270
IVOA Identifier IVOID
ivo://CDS.VizieR/J/MNRAS/478/270

Access

Web browser access HTML
http://vizier.cds.unistra.fr/viz-bin/VizieR-2?-source=J/MNRAS/478/270
https://vizier.iucaa.in/viz-bin/VizieR-2?-source=J/MNRAS/478/270
http://vizieridia.saao.ac.za/viz-bin/VizieR-2?-source=J/MNRAS/478/270
IVOA Table Access TAP
http://tapvizier.cds.unistra.fr/TAPVizieR/tap
Run SQL-like queries with TAP-enabled clients (e.g., TOPCAT).

History

2018-07-17T13:55:22Z
Resource record created
2018-07-17T13:00:31Z
Updated
2018-07-17T13:55:22Z
Created

Contact

Name
CDS support team
Postal Address
CDS, Observatoire de Strasbourg, 11 rue de l'Universite, F-67000 Strasbourg, France
E-Mail
cds-question@unistra.fr