ExoMol: MOLECULAR LINE LIST FOR EXOPLANETS AND OTHER ATMOSPHERES

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Molecular Line ◽  
Line List

scholarly journals Computation of Opacities for Diatomic Molecules

1994 ◽  
Vol 146 ◽  
pp. 282-295 ◽  
Author(s):  
Robert L. Kurucz
Keyword(s):  
Distribution Function ◽  
Least Squares ◽  
Diatomic Molecules ◽  
Energy Levels ◽  
Published Data ◽  
Molecular Line ◽  
Model Calculations ◽  
Line List ◽  
Thomas Fermi ◽  
Atomic Lines

In this section I briefly describe my efforts to improve the atomic and molecular line data. This work is described in more detail in Kurucz (1992a). In subsequent sections I briefly describe three methods for computing opacity and the models and spectra that result from using them.My model calculations in the 1970s used the distribution-function line opacity computed by Kurucz (1979a,b) from the line data of Kurucz & Peytremann (1975). We had computedgfvalues for 1.7 million atomic lines for sequences up through nickel using scaled-Thomas-Fermi-Dirac wavefunctions and eigenvectors determined from least squares Slater parameter fits to the observed energy levels. We also collected all published data ong fvalues and included them in the line list whenever they appeared to be more reliable than the computed data (that work is ongoing, but I am running behind).

scholarly journals ExoMol molecular line lists – XXXV. A rotation-vibration line list for hot ammonia

2019 ◽  
Vol 490 (4) ◽  
pp. 4638-4647 ◽  
Author(s):  
Phillip A Coles ◽  
Sergei N Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
High Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Data Base ◽  
Energy Surface ◽  
Molecular Line ◽  
Line List

ABSTRACT A new hot line list for 14NH3 is presented. The line list CoYuTe was constructed using an accurate, empirically refined potential energy surface and a CCSD(T)/aug-cc-pVQZ ab initio dipole moment surface of ammonia, previously reported. The line list is an improvement of the ammonia line list BYTe. The CoYuTe line list covers wavenumbers up to 20 000 cm−1, i.e. wavelengths beyond 0.5 μm for temperatures up to 1500 K. Comparisons with the high temperature experimental data from the literature show excellent agreement for wavenumbers below 6000 cm−1. The CoYuTe line list contains 16.9 billion transitions and is available from the ExoMol website (www.exomol.com) and the CDS data base.

scholarly journals ExoMol molecular line lists XXXVI: X 2Π – X 2Π and A 2Σ+ – X 2Π transitions of SH

2019 ◽  
Vol 490 (2) ◽  
pp. 1652-1665 ◽  
Author(s):  
Maire N Gorman ◽  
Sergei N Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Experimental Data ◽  
Band System ◽  
Spin Orbit ◽  
Data Bases ◽  
Molecular Line ◽  
Tentative Identification ◽  
Line List ◽  
Empirical Potential ◽  
Angular Momenta ◽  
List Model

ABSTRACT The GYT line list covering rotational, rovibrational, and rovibronic transitions of the mercapto radical SH is presented. This work extends and replaces the SNaSH line list, which covers the ground (electronic) X 2Π state only. This extension is prompted by the tentative identification of the ultraviolet features of SH as being of importance in the transmission spectrum of the ultrahot Jupiter exoplanet WASP-121b. This GYT line list model is generated by fitting empirical potential energy, spin–orbit, and electronic angular momenta functions to experimentally measured wavelengths within the X 2Π and A 2Σ+ states and to the A 2Σ+–X 2Π band system using ab initio curves as a starting reference point. The fits are compatible with the quoted uncertainty of the experimental data used of ∼0.03–0.3 cm−1. The GYT line list covers wavelengths longer than 0.256 $\mu$m and includes 7686 rovibronic states and 572 145 transitions for 32SH. Line lists for the 33SH, 34SH, 36SH, and 32SD isotopologues are generated including a consideration of non-Born–Oppenheimer effects for SD. The line lists are available from the CDS (http://cdsarc.u-strasbg.fr) and ExoMol (www.exomol.com) data bases.

scholarly journals ExoMol molecular line lists – XX. A comprehensive line list for H3+

2017 ◽  
Vol 468 (2) ◽  
pp. 1717-1725 ◽  
Author(s):  
Irina I. Mizus ◽  
Alexander Alijah ◽  
Nikolai F. Zobov ◽  
Lorenzo Lodi ◽  
Aleksandra A. Kyuberis ◽  
...  
Keyword(s):  
Molecular Line ◽  
Line List

scholarly journals ExoMol molecular line lists – XXXVII. Spectra of acetylene

2020 ◽  
Vol 493 (2) ◽  
pp. 1531-1545 ◽  
Author(s):  
Katy L Chubb ◽  
Jonathan Tennyson ◽  
Sergei N Yurchenko
Keyword(s):  
Angular Momentum ◽  
High Temperature ◽  
Electronic State ◽  
Energy Levels ◽  
Stellar Atmospheres ◽  
Ground Electronic State ◽  
Data Bases ◽  
Molecular Line ◽  
Line List ◽  
Maximum Value

ABSTRACT A new ro-vibrational line list for the ground electronic state of the main isotopologue of acetylene, 12C2H2, is computed as part of the ExoMol project. The aCeTY line list covers the transition wavenumbers up to 10 000 cm−1 (λ > 1 $\mu$m), with lower and upper energy levels up to 12 000 and 22 000 cm−1 considered, respectively. The calculations are performed up to a maximum value for the vibrational angular momentum, Kmax = Lmax  =  16, and maximum rotational angular momentum, J = 99. Higher values of J were not within the specified wavenumber window. The aCeTY line list is considered to be complete up to 2200 K, making it suitable for use in characterizing high-temperature exoplanet or cool stellar atmospheres. Einstein-A coefficients, which can directly be used to calculate intensities at a particular temperature, are computed for 4.3 billion (4 347 381 911) transitions between 5 million (5 160 803) energy levels. We make comparisons against other available data for 12C2H2, and demonstrate this to be the most complete line list available. The line list is available in electronic form from the online CDS and ExoMol data bases.

scholarly journals ExoMol line lists – XXXVIII. High-temperature molecular line list of silicon dioxide (SiO2)

2020 ◽  
Vol 495 (2) ◽  
pp. 1927-1933 ◽  
Author(s):  
A Owens ◽  
E K Conway ◽  
J Tennyson ◽  
S N Yurchenko
Keyword(s):  
High Temperature ◽  
Silicon Dioxide ◽  
Data Base ◽  
First Principles ◽  
Spectroscopic Data ◽  
Rotational Excitation ◽  
Molecular Line ◽  
Line List ◽  
Wavenumber Range

ABSTRACT Silicon dioxide (SiO2) is expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering its possible detection. Here, we present the first, comprehensive molecular line list for SiO2. The line list, named OYT3, covers the wavenumber range 0 – 6000 cm−1 (wavelengths λ > 1.67 μm) and is suitable for temperatures up to T = 3000 K. Almost 33 billion transitions involving 5.69 million rotation–vibration states with rotational excitation up to J = 255 have been computed using robust first-principles methodologies. The OYT3 line list is available from the ExoMol data base at www.exomol.com.

scholarly journals ExoMol line lists – XXXIX. Ro-vibrational molecular line list for CO2

2020 ◽  
Vol 496 (4) ◽  
pp. 5282-5291 ◽  
Author(s):  
S N Yurchenko ◽  
Thomas M Mellor ◽  
Richard S Freedman ◽  
J Tennyson
Keyword(s):  
Energy Surface ◽  
Transition Probabilities ◽  
Energy Operator ◽  
Nuclear Motion ◽  
Data Bases ◽  
Molecular Line ◽  
Line List ◽  
Empirical Potential ◽  
Cool Stars ◽  
Vibrational Energies

ABSTRACT A new hot line list for the main isotopologue of CO2, 12C16O2 is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO2 in its ground electronic state, covering the wavenumber range 0–20 000 cm−1 (λ > 0.5 µm) with the upper and lower energy thresholds of 36 000 cm−1 and 16 000 cm−1, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the accurate empirical potential energy surface Ames-2. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface with variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol data bases.

scholarly journals Linemake: An Atomic and Molecular Line List Generator

2021 ◽  
Vol 5 (4) ◽  
pp. 92
Author(s):  
Vinicius M. Placco ◽  
Christopher Sneden ◽  
Ian U. Roederer ◽  
James E. Lawler ◽  
Elizabeth A. Den Hartog ◽  
...  
Keyword(s):  
Molecular Line ◽  
Line List

scholarly journals Exomol molecular line lists – VI. A high temperature line list for phosphorus nitride

2014 ◽  
Vol 445 (2) ◽  
pp. 1383-1391 ◽  
Author(s):  
Leo Yorke ◽  
Sergei N. Yurchenko ◽  
Lorenzo Lodi ◽  
Jonathan Tennyson
Keyword(s):  
High Temperature ◽  
Molecular Line ◽  
Line List ◽  
Temperature Line

scholarly journals ExoMol molecular line lists XXX: a complete high-accuracy line list for water

2018 ◽  
Vol 480 (2) ◽  
pp. 2597-2608 ◽  
Author(s):  
Oleg L Polyansky ◽  
Aleksandra A Kyuberis ◽  
Nikolai F Zobov ◽  
Jonathan Tennyson ◽  
Sergei N Yurchenko ◽  
...  
Keyword(s):  
High Accuracy ◽  
Molecular Line ◽  
Line List
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