J/MNRAS/478/270ivo://CDS.VizieR/J/MNRAS/478/270doi:10.26093/cds/vizier.74780270CDSYurchenko S.N.Bond W.Gorman M.N.Lodi L.McKemmish L.K.Nunn W.,Shah R.Tennyson J.2024-08-18T20:19:49Z2018-07-17T13:55:22ZCDS support team

CDS, Observatoire de Strasbourg, 11 rue de l'Universite, F-67000 Strasbourg, France

cds-question@unistra.fratomic-physicsLine 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.2018MNRAS.478..270Yhttps://cdsarc.cds.unistra.fr/viz-bin/cat/J/MNRAS/478/270CatalogResearchIsServedByTAP VizieR generic servicerelated-toJ/MNRAS/425/34 : ExoMol line lists. BeH, MgH and CaH (Yadin+, 2012)J/MNRAS/434/1469 : ExoMol line lists. SiO (Barton+, 2013)J/MNRAS/437/1828 : ExoMol line lists. HCN and HNC (Barber+, 2014)J/MNRAS/440/1649 : ExoMol line lists. CH_4_ (Yurchenko+, 2014)J/MNRAS/442/1821 : ExoMol line lists. KCl (Barton+, 2014)J/MNRAS/445/1383 : ExoMol line lists. Phosphorus nitride (PN) (Yorke+, 2014)J/MNRAS/446/2337 : ExoMol line lists. Phosphine (PH_3_) (Sousa-Silva+, 2015)J/MNRAS/448/1704 : ExoMol line lists. Formaldehyde H_2_CO (Al-Refaie+, 2015)J/MNRAS/449/3613 : ExoMol line lists. AlO (Patrascu+, 2015)J/MNRAS/451/634 : ExoMol line lists. NaH and NaD (Rivlin+, 2015)J/MNRAS/452/1702 : ExoMol line lists. HNO3 (Pavlyuchko+, 2015)J/MNRAS/454/1931 : ExoMol line lists. CS isotopologues (Paulose+, 2015)J/MNRAS/456/4524 : ExoMol line lists. CaO (Yurchenko+, 2016)J/MNRAS/459/3890 : ExoMol line lists. SO2 (Underwood+, 2016)J/MNRAS/460/4063 : ExoMol line lists. H_2_S AYT2 (Yurchenko+, 2016)J/MNRAS/461/1012 : ExoMol line lists. H_2_^16^O_2_ (Al-Refaie+, 2016)J/MNRAS/462/4300 : ExoMol line lists. SO3 (Underwood+, 2016)J/MNRAS/463/771 : ExoMol. VO high-temperature spectrum (McKemmish+, 2016)J/MNRAS/466/1363 : ExoMol line lists. H_2_^18^O and H_2_^17^O (Polyansky+ 2017)J/MNRAS/468/1717 : ExoMol line lists. H_3_^+^ (Mizus+, 2017)J/MNRAS/470/882 : ExoMol line lists. Nitric Oxide (NO) (Wong+, 2017)J/MNRAS/472/3648 : ExoMol line lists. PO and PS spectra (Prajapat+, 2017)https://cds.unistra.fr/vizier-org/licences_vizier.htmlhttps://vizier.cds.unistra.fr/viz-bin/VizieR-2?-source=J/MNRAS/478/270https://vizier.iucaa.in/viz-bin/VizieR-2?-source=J/MNRAS/478/270http://vizieridia.saao.ac.za/viz-bin/VizieR-2?-source=J/MNRAS/478/270https://vizier.cds.unistra.fr/viz-bin/votable?-source=J/MNRAS/478/270https://vizier.iucaa.in/viz-bin/votable?-source=J/MNRAS/478/270http://vizieridia.saao.ac.za/viz-bin/votable?-source=J/MNRAS/478/270GETtext/xml+votablehttps://tapvizier.cds.unistra.fr/TAPVizieR/tapdefaultJ/MNRAS/478/270/t_14n32sTransition file for NS: 14N-32S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_14n33sTransition file for NS: 14N-33S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_14n34sTransition file for NS: 14N-34S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_14n36sTransition file for NS: 14N-36S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_15n32sTransition file for NS: 15N-32S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_32s2hTransition file for SH: 32S-D isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_33s1hTransition file for SH: 33S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_34s1hTransition file for SH: 34S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN0Upper state IDmeta.idN1Lower state IDmeta.idAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/t_36s1hTransition file for SH: 36S-H isotopologueN0Upper state IDmeta.idN1Lower state IDmeta.idrecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/478/270/s_14n32sStates file for NS: 14N-32S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_14n33sStates file for NS: 14N-33S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_14n34sStates file for NS: 14N-34S isotopologuen_tau[i] i for infinitymeta.notecharrecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullableLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_14n36sStates file for NS: 14N-36S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_15n32sStates file for NS: 15N-32S isotopologuepar[+/-] Total parityphys.atmol.paritycharrecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublee/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_32s2hStates file for SH: 32S-D isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_33s1hStates file for SH: 33S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_34s1hStates file for SH: 34S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/s_36s1hStates file for SH: 36S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintNState ID, non-negative integer indexmeta.idEState energy term value in cm-1cm**-1phys.energy;phys.atmol.leveldoublegTotal state degeneracyphys.electron.degenintJJ-quantum number J is the total angular momentum excluding nuclear spinmeta.number;phys.atmol.sWeight.nuclearfloattau? Life timestime.epochdoublenullablen_tau[i] i for infinitymeta.notecharLandegLande g-factorphys.atmol.landedoublepar[+/-] Total parityphys.atmol.paritychare/fe/f-rotationless-parity parityphys.atmol.paritycharStateThe label of the electronic statemeta.id;meta.maincharvVibrational quantum numberphys.atmol.qn;phys.mol.vibrationintLambdaProjection of the electronic angular momentumphys.atmol.qnintSigmaProjection of the electronic spinphys.atmolfloatOmegaprojection of the total angular momentumphys.atmol.qnfloatJ/MNRAS/478/270/p_14n32sPartition function for NS: 14N-32S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_14n33sPartition function for NS: 14N-33S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_14n34sPartition function for NS: 14N-34S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_14n36sPartition function for NS: 14N-36S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_15n32sPartition function for NS: 15N-32S isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_32s2hPartition function for SH: 32S-D isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_33s1hPartition function for SH: 33S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_34s1hPartition function for SH: 34S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldoubleJ/MNRAS/478/270/p_36s1hPartition function for SH: 36S-H isotopologuerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintTTemperature in KelvinKphys.temperaturedoubleQPartition functionphys.atmoldouble