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 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 (www.exomol.com) 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:
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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
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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
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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
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Acknowledgements:
S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk
J. Tennyson, j.tennyson(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 11-Sep-2017