J/MNRAS/472/3648ivo://CDS.VizieR/J/MNRAS/472/3648doi:10.26093/cds/vizier.74723648CDSPrajapat L.Jagoda P.Lodi L.Gorman M.N.Yurchenko S.N.Tennyson J.2024-08-17T20:20:59Z2017-11-16T08:13:20ZCDS support team

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

cds-question@unistra.fratomic-physicsComprehensive line lists for phosphorus monoxide (PO) and phosphorus monosulphide (PS) in their X2Pi electronic ground state are presented. The line lists are based on new ab initio potential energy (PEC), spin-orbit (SOC) and dipole moment (DMC) curves computed using the MRCI+Q-r method with aug-cc-pwCV5Z and aug-cc-pV5Z basis sets. The nuclear motion equations (i.e. the rovibronic Schroedinger equations for each molecule) are solved using the program Duo. The PECs and SOCs are refined in least-squares fits to available experimental data. Partition functions, Q(T), are computed up to T=5000K, the range of validity of the line lists. These line lists are the most comprehensive available for either molecule. The characteristically sharp peak of the Q-branches from the spin-orbit split components give useful diagnostics for both PO and PS in spectra at infrared wavelengths. These line lists should prove useful for analysing observations and setting up models of environments such as brown dwarfs, low-mass stars, O-rich circumstellar regions and potentially for exoplanetary retrievals. Since PS is yet to be detected in space, the role of the two lowest excited electronic states (a4Pi and B2Pi) are also considered. An approximate line list for the PS X - B electronic transition, which predicts a number of sharp vibrational bands in the near ultraviolet, is also presented. The line lists are also available from the ExoMol (www.exomol.com) database.2017MNRAS.472.3648Phttps://cdsarc.cds.unistra.fr/viz-bin/cat/J/MNRAS/472/3648CatalogResearchIsServedByTAP 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)https://cds.unistra.fr/vizier-org/licences_vizier.htmlhttps://vizier.cds.unistra.fr/viz-bin/VizieR-2?-source=J/MNRAS/472/3648https://vizier.iucaa.in/viz-bin/VizieR-2?-source=J/MNRAS/472/3648http://vizieridia.saao.ac.za/viz-bin/VizieR-2?-source=J/MNRAS/472/3648https://vizier.cds.unistra.fr/viz-bin/votable?-source=J/MNRAS/472/3648https://vizier.iucaa.in/viz-bin/votable?-source=J/MNRAS/472/3648http://vizieridia.saao.ac.za/viz-bin/votable?-source=J/MNRAS/472/3648GETtext/xml+votablehttps://tapvizier.cds.unistra.fr/TAPVizieR/tapdefaultJ/MNRAS/472/3648/s_poLabelled rovibronic states for PO moleculerecnoRecord 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/472/3648/t_poTransition file for PO moleculerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN'Upper state IDmeta.idintN"Lower state IDmeta.idintAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondoubleJ/MNRAS/472/3648/s_psLabelled rovibronic states for PS moleculerecnoRecord 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/472/3648/t_psTransition file for PS moleculerecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintN'Upper state IDmeta.idintN"Lower state IDmeta.idintAEinstein A-coefficient of the transitions**-1phys.atmol.transProb;phys.atmol.transitiondoublenuTransition wavenumbercm**-1em.wavenumber;phys.atmol.transitiondouble