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

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 A high resolution line list for AlO

2021 ◽  
Author(s):  
Charles A Bowesman ◽  
Meiyin Shuai ◽  
Sergei N Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
High Resolution ◽  
Spectroscopic Data ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Laboratory Data ◽  
High Accuracy ◽  
High Resolution Spectroscopy ◽  
Line List ◽  
Vibrational Energy Levels

Abstract Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high resolution spectroscopy should allow a strong detection but require high accuracy laboratory data. A Marvel (measured active rotational-vibrational energy levels) analysis is performed for the available spectroscopic data on 27Al16O: 22 473 validated transitions are used to determine 6 485 distinct energy levels. These empirical energy levels are used to provide an improved, spectroscopically accurate version of the ExoMol ATP line list for 27Al16O; at the same time the accuracy of the line lists for the isotopically-substituted species 26Al16O, 27Al17O and 27Al18O are improved by correcting levels in line with the corrections used for 27Al16O. These line lists are available from the ExoMol database at http://www.exomol.com.

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 A high-accuracy computed water line list

2006 ◽  
Vol 368 (3) ◽  
pp. 1087-1094 ◽  
Author(s):  
R. J. Barber ◽  
J. Tennyson ◽  
G. J. Harris ◽  
R. N. Tolchenov
Keyword(s):  
High Accuracy ◽  
Water Line ◽  
Line List

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 molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O

2016 ◽  
Vol 466 (2) ◽  
pp. 1363-1371 ◽  
Author(s):  
Oleg L. Polyansky ◽  
Aleksandra A. Kyuberis ◽  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
Sergei N. Yurchenko ◽  
...  
Keyword(s):  
High Accuracy ◽  
Molecular Line
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