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ExoMol molecular line lists - XXIII. Spectra of PO and PS

Prajapat, L; Jagoda, P; Lodi, L; Gorman, MN; Yurchenko, SN; Tennyson, J; (2017) ExoMol molecular line lists - XXIII. Spectra of PO and PS. Monthly Notices of the Royal Astronomical Society , 472 (3) pp. 3648-3658. 10.1093/mnras/stx2229. Green open access

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Abstract

Comprehensive line lists for phosphorus monoxide (31P16O) and phosphorus monosulphide (31P32S) in their X2Π 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 Schrödinger 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 = 5000 K, 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 gives 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 (a4Π and B2Π) 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 available from the CDS (http://cdsarc.u-strasbg.fr) and ExoMol (www.exomol.com) data bases.

Type: Article
Title: ExoMol molecular line lists - XXIII. Spectra of PO and PS
Open access status: An open access version is available from UCL Discovery
DOI: 10.1093/mnras/stx2229
Publisher version: http://doi.org/10.1093/mnras/stx2229
Language: English
Additional information: © 2017 The Authors. Published by Oxford University Press on behalf of the Royal Astronomical Society. This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Astronomy & Astrophysics, molecular data, opacity, astronomical data bases: miscellaneous, planets and satellites: atmospheres, stars: AGB and post-AGB, stars: atmospheres, CONFIGURATION-INTERACTION CALCULATIONS, DIODE-LASER SPECTROSCOPY, POTENTIAL-ENERGY CURVES, DIATOMIC-MOLECULES, ELECTRONIC STATES, EXCITED-STATE, DIPOLE-MOMENT, GROUND-STATE, MISCELLANEOUS PROPERTIES, CIRCUMSTELLAR ENVELOPES
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1574287
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