- ID:
- ivo://CDS.VizieR/J/MNRAS/479/3002
- Title:
- ExoMol line lists. CH3Cl
- Short Name:
- J/MNRAS/479/3002
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Comprehensive rotation-vibration line lists in the form of temperature-dependent super-lines are presented for the two main isotopologues of methyl chloride, ^12^CH_3_^35^Cl and ^12^CH_3_^37^Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to T=1200K and consider transitions with rotational excitation up to J=85 the wavenumber range 0-6400cm^-1^ (wavelengths {lambda}>1.56um). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to J=5, and an established ab initio dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are also available from the ExoMol database.
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- ID:
- ivo://CDS.VizieR/J/MNRAS/449/3613
- Title:
- ExoMol line lists for AlO
- Short Name:
- J/MNRAS/449/3613
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Accurate line lists are calculated for aluminium monoxide covering the pure rotation, rotation-vibration and electronic (B-X blue-green and A-X infrared bands) spectrum. Line lists are presented for the four isotopologues of AlO. These line lists are suitable for high temperatures (up to 8000K) including those relevant to exoplanetary atmospheres and cool stars. A combination of empirical and ab initio methods is used: the potential energy curves were previously determined to high accuracy by fitting to extensive data from analysis of laboratory spectra; a high quality ab initio dipole moment curve is calculated using quadruple zeta basis set and the multi-reference configuration interaction (MRCI) method. Partition functions plus full line lists of transitions are made available in an electronic form as supplementary data to this article and at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/425/34
- Title:
- ExoMol line lists for BeH, MgH and CaH
- Short Name:
- J/MNRAS/425/34
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of empirical and ab initio methods is used. The rovibrational energy levels of BeH, MgH and CaH are computed using the programs Level and DPotFit in conjunction with 'spectroscopic' potential energy curves (PECs). The PEC of BeH is taken from the literature, while the PECs of CaH and MgH are generated by fitting to the experimental transition energy levels. Both spin-rotation interactions (except for BeH, for which it is negligible) and non-adiabatic corrections are explicitly taken into account. Accurate line intensities are generated using newly computed ab initio dipole moment curves for each molecule using high levels of theory. Full line lists of rotation-vibration transitions for ^9^BeH, ^24^MgH, ^25^MgH, ^26^MgH and ^40CaH are made available in an electronic form as supplementary data to this article and at www.exomol.com .
- ID:
- ivo://CDS.VizieR/J/MNRAS/456/4524
- Title:
- ExoMol line lists for CaO
- Short Name:
- J/MNRAS/456/4524
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states. The ro-vibronic energies and corresponding wavefunctions were obtained by solving the fully coupled Schroedinger equation. Ab initio potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature. Using our refined model and high level ab initio electric dipole moments reported previously accurate ro-vibronic energies and Einstein A coefficients were computed. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for CaO and is applicable for temperatures up to at least 5000 K. CaO has yet to be observed astronomically but its transitions are characterised by being particularly strong which should facilitate its detection. The CaO line list is made available in an electronic form as supplementary data to this article and at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/454/1931
- Title:
- ExoMol line lists for CS isotopologues
- Short Name:
- J/MNRAS/454/1931
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Comprehensive vibration-rotation line lists for eight isotopologues of carbon mono- sulphide (CS) (^12^C^32^S, ^12^C^33^S, ^12^C^34^S, ^12^C^36^S, ^13^C^32^S, ^13^C^33^S, ^13^C^34^S, ^13^C^36^S) in their ground electronic states are calculated. These line lists are suitable for temperatures up to 3000K. A spectroscopically-determined potential energy curve (PEC) and dipole moment curve (DMC) are taken from literature. This PEC is adapted to suit our method prior to the computation of ro-vibrational energies. The calculated energies are then substituted by experimental energies, where available, to improve the accuracy of the line lists. The ab initio DMC is used without refinement to generate Einstein A coefficients. Full line lists of vibration-rotation transitions and partition functions are made available in an electronic form at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/452/1702
- Title:
- ExoMol line lists for HNO3
- Short Name:
- J/MNRAS/452/1702
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Nitric acid is a possible biomarker in the atmospheres of exoplanets. An accurate line lists is computed for nitric acid (HNO3). This line list covers wavelenghts longer than 1.42 um (0-7000cm^-1^) and temperatures up to 500K. The line list is computed using a hybrid variational-perturbation theory and empirically tuned potential energy and dipole surfaces. It comprises almost 7 billion transitions involving rotations up to J=100. Comparisons with spectra from the HITRAN and PNNL databases demonstrate the accuracy of our calculations. Synthetic spectra of water - nitric acid mixtures suggest that nitric acid has features at 7.5 and 11.25um are capable of providing a clear signature for HNO3; the feature at 11.25um is particularly promising. Partition functions plus full line lists of transitions are made available in an electronic form as supplementary data to the article and at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/461/1012
- Title:
- ExoMol line lists for H216O2
- Short Name:
- J/MNRAS/461/1012
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- A computed line list for hydrogen peroxide, H_2_^16^O_2_, applicable to temperatures up to T=1250K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an ab initio dipole moment surface as input TROVE to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-A coefficients for rotational excitations up to J=85. The result- ing APTY line list is complete for wavenumbers below 6000cm^-1^ (wavelength <1.67um) and temperatures up to 1250K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database and literature. Our rms with line positions from the literature is 0.152cm^-1^ and our absolute intensities agree better than 10%.
- ID:
- ivo://CDS.VizieR/J/MNRAS/451/634
- Title:
- ExoMol line lists for NaH and NaD
- Short Name:
- J/MNRAS/451/634
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Accurate and complete rotational-vibrational and rotational-vibrational- electronic line lists are calculated for sodium hydride: both NaH and NaD isotopologue are considered. These line lists cover all ro- vibrational states of the ground (X^1^{Sigma}^+^) and first excited electronic states. The calculations use available spectroscopically- determined potential energy curves and new high-quality, ab initio dipole moment curves. Partition functions for both isotopologues are calculated and the effect of quasibound states is considered. The resulting line lists are suitable for temperatures up to about 7000K and are designed for studies of exoplanet atmospheres, brown dwarfs and cool stars. In particular the NaH A-X band is found to show a strong at about 385nm which should provide a signature for the molecule. All partition functions, lines and transitions are available as Supplementary Information to this article and at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/451/5153
- Title:
- ExoMol line lists for NaH and NaD
- Short Name:
- J/MNRAS/451/634
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Accurate and complete rotational-vibrational and rotational-vibrational- electronic line lists are calculated for sodium hydride: both NaH and NaD isotopologue are considered. These line lists cover all ro- vibrational states of the ground (X<SUP>1</SUP>Σ<SUP>+</SUP>) and first excited electronic states. The calculations use available spectroscopically- determined potential energy curves and new high-quality, ab initio dipole moment curves. Partition functions for both isotopologues are calculated and the effect of quasibound states is considered. The resulting line lists are suitable for temperatures up to about 7000K and are designed for studies of exoplanet atmospheres, brown dwarfs and cool stars. In particular the NaH A-X band is found to show a strong at about 385nm which should provide a signature for the molecule. All partition functions, lines and transitions are available as Supplementary Information to this article and at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/471/5025
- Title:
- ExoMol line lists for ^28^SiH_4_
- Short Name:
- J/MNRAS/471/5025
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- A variationally computed ^28^SiH_4_ rotation-vibration line list applicable for temperatures up to T=1200K is presented. The line list, called OY2T, considers transitions with rotational excitation up to J=42 in the wavenumber range 0-5000cm^-1^ (wavelengths {lambda}>2um). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new 'spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to J=6, and a previously reported ab initio dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol database and the CDS database.
