ExoMol line lists. PO and PS spectra Virtual Observatory Resource

Authors
  1. Prajapat L.
  2. Jagoda P.
  3. Lodi L.
  4. Gorman M.N.
  5. Yurchenko S.N.
  6. Tennyson J.
  7. Published by
    CDS
Abstract

Comprehensive 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.

Keywords
  1. Atomic physics
Bibliographic source Bibcode
2017MNRAS.472.3648P
See also HTML
https://cdsarc.cds.unistra.fr/viz-bin/cat/J/MNRAS/472/3648
IVOA Identifier IVOID
ivo://CDS.VizieR/J/MNRAS/472/3648

Access

Web browser access HTML
http://vizier.cds.unistra.fr/viz-bin/VizieR-2?-source=J/MNRAS/472/3648
https://vizier.iucaa.in/viz-bin/VizieR-2?-source=J/MNRAS/472/3648
http://vizieridia.saao.ac.za/viz-bin/VizieR-2?-source=J/MNRAS/472/3648
IVOA Table Access TAP
http://tapvizier.cds.unistra.fr/TAPVizieR/tap
Run SQL-like queries with TAP-enabled clients (e.g., TOPCAT).

History

2017-11-16T08:13:20Z
Resource record created
2017-11-16T07:27:55Z
Updated
2017-11-16T08:13:20Z
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