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J/MNRAS/472/3648    ExoMol line lists. PO and PS spectra       (Prajapat+, 2017)

ExoMol molecular line lists. XXIII: spectra of PO and PS. Prajapat L., Jagoda P., Lodi L., Gorman M.N., Yurchenko S.N., Tennyson J. <Mon. Not. R. Astron. Soc. 472, 3648-3658 (2017)> =2017MNRAS.472.3648P (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics Keywords: molecular data - opacity - astronomical data bases: miscellaneous - planets and satellites: atmospheres - stars: low-mass 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 ( database. Description: The data for each molecule are in two parts. The first, .states contain lists of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, life time, Zeeman Lande-g factor, total (±) and e/f parities, vibrational quantum number, projection of the electronic, spin and total angular momenta. Each state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The transition files .trans contain four columns: the reference number in the energy file of the upper state; that of the lower state; the Einstein A coefficient of the transition; the transition wavenumber. File Summary:
FileName Lrecl Records Explanations
ReadMe 80 . This file s_po.dat 93 43148 Labelled rovibronic states for PO molecule t_po.dat 56 2096251 Transition file for PO molecule s_ps.dat 93 225997 Labelled rovibronic states for PS molecule t_ps.dat 56 30394462 Transition file for PS molecule
See also: J/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. CH4 (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 (PH3) (Sousa-Silva+, 2015 J/MNRAS/448/1704 : ExoMol line lists. Formaldehyde H2CO (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. H2S AYT2 (Yurchenko+, 2016) J/MNRAS/461/1012 : ExoMol line lists. H216O2 (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. H218O and H217O (Polyansky+ 2017) J/MNRAS/468/1717 : ExoMol line lists. H3+ (Mizus+, 2017) J/MNRAS/470/882 : ExoMol line lists. Nitric Oxide (NO) (Wong+, 2017) Byte-by-byte Description of file: t_po.dat t_ps.dat
Bytes Format Units Label Explanations
7- 12 I6 --- N' Upper state ID 19- 24 I6 --- N" Lower state ID 27- 36 E10.5 s-1 A Einstein A-coefficient of the transition 45- 56 F12.6 cm-1 nu Transition wavenumber
Byte-by-byte Description of file: s_po.dat s_ps.dat
Bytes Format Units Label Explanations
1- 12 I12 --- N State ID, non-negative integer index 14- 25 F12.6 cm-1 E State energy term value in cm-1 27- 32 I6 --- g Total state degeneracy 34- 40 F7.1 --- J J-quantum number J$ is the total angular momentum excluding nuclear spin 44- 53 E10.4 s tau ?=- Life time 54 A1 --- n_tau [i] i for infinity 55- 63 F9.6 --- Landeg Lande g-factor 66 A1 --- par [±] Total parity 70 A1 --- e/f e/f-rotationless-parity parity 72- 75 A4 --- State The label of the electronic state 77- 79 I3 --- v Vibrational quantum number 82- 83 I2 --- Lambda Projection of the electronic angular momentum 85- 88 F4.1 --- Sigma Projection of the electronic spin 90- 93 F4.1 --- Omega projection of the total angular momentum
Acknowledgements: S.N. Yurchenko, s.yurchenko(at) J. Tennyson, j.tennyson(at)
(End) Patricia Vannier [CDS] 11-Sep-2017
The document above follows the rules of the Standard Description for Astronomical Catalogues.From this documentation it is possible to generate f77 program to load files into arrays or line by line

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