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 – 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 – 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 – XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH

2021 ◽  
Author(s):  
A Owens ◽  
J Tennyson ◽  
S N Yurchenko
Keyword(s):  
High Temperature ◽  
Alkali Metal ◽  
First Principles ◽  
Spectroscopic Data ◽  
Potassium Hydroxide ◽  
Energy Levels ◽  
Rotational Excitation ◽  
Molecular Line ◽  
Metal Hydroxides ◽  
Line List

Abstract Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to T = 3500 K are presented. The KOH OYT4 line list covers the 0 – 6000 cm−1 (wavelengths λ > 1.67 μm) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to J = 255. The NaOH OYT5 line list covers the 0 – 9000 cm−1 (wavelengths λ > 1.11 μm) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to J = 206. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.

scholarly journals A computed room temperature line list for phosphine

2013 ◽  
Vol 288 ◽  
pp. 28-37 ◽  
Author(s):  
Clara Sousa-Silva ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Room Temperature ◽  
Line List ◽  
Temperature Line

scholarly journals A variationally computed room temperature line list for AsH3

2019 ◽  
Vol 21 (6) ◽  
pp. 3264-3277 ◽  
Author(s):  
Phillip A. Coles ◽  
Sergei N. Yurchenko ◽  
Richard P. Kovacich ◽  
James Hobby ◽  
Jonathan Tennyson
Keyword(s):  
Room Temperature ◽  
Energy Levels ◽  
Vibration Energy ◽  
Line List ◽  
Temperature Line

Calculations are reported on the rotation–vibration energy levels of the arsine molecule with associated transition intensities.

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).

High temperature line electrode assembly for continuous substrate flow VHF PECVD

2006 ◽  
Vol 502 (1-2) ◽  
pp. 59-62 ◽  
Author(s):  
K. Schade ◽  
F. Stahr ◽  
J. Kuske ◽  
S. Röhlecke ◽  
O. Steinke ◽  
...  
Keyword(s):  
High Temperature ◽  
Temperature Line
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