- ID:
- ivo://CDS.VizieR/J/MNRAS/490/1652
- Title:
- ExoMol line list XXXIV. SH
- Short Name:
- J/MNRAS/490/1652
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- 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 (Yurchenko et al., 2018, Cat. J/MNRAS/478/270) which covers the ground (electronic) X ^2^{Pi} state only. This extension is prompted by the tentative identification of the ultra-violet features of SH as being of importance in the transmission spectrum of the ultra-hot Jupiter exoplanet WASP-121b (Evans et al., 2018AJ....156..283E). 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 ^2^{Pi} and A ^2^{Simga}^+^ states and to the A ^2^{Sigma}^+^ - X ^2^{Pi} 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 ~0.03-0.3cm^-1^. The GYT line list covers wavelengths longer than 0.256um and includes 7686 rovibronic states and 572145 transitions for ^32^SH. Line lists for the ^33^SH, ^34^SH, ^36^SH and ^32^SD 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.
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- ID:
- ivo://CDS.VizieR/J/MNRAS/468/1717
- Title:
- ExoMol molecular line lists for H3+
- Short Name:
- J/MNRAS/468/1717
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- H_3_^+^ is a ubiquitous and important astronomical species whose spectrum has been observed in the interstellar medium, planets and tentatively in the remnants of supernova SN1897a. Its role as a cooler is important for gas giant planets and exoplanets, and possibly the early Universe. All this makes the spectral properties, cooling function and partition function of H_3_^+^ key parameters for astronomical models and analysis. A new high-accuracy, very extensive line list for H_3_^+^ called MiZATeP was computed as part of the ExoMol project alongside a temperature-dependent cooling function and partition function as well as lifetimes for excited states. These data are made available in electronic form as supplementary data to this article and at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/488/2836
- Title:
- ExoMol Molecular linelists. XXXIII. TiO
- Short Name:
- J/MNRAS/488/2836
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Accurate line lists are crucial for correctly modelling a variety of astrophysical phenomena, including stellar photospheres and the atmospheres of extra-solar planets. This set presents a new line database ToTo for the five main isotopologues of titanium oxide (TiO. The TiO line list contains transitions with wave-numbers up to 30000cm^-1^ ie long-wards of 0.33um. The ToTo line list includes all dipole-allowed transitions between 13 low-lying electronic states (X, a, d, E, A, B, C, b, c, f, e). Ab initio potential energy curves (PECs) are computed at the icMRCI level and combined with spin-orbit and other coupling curves. These PECs and couplings are iteratively refined to match known empirical energy levels. Accurate line intensities are generated using ab initio dipole moment curves. The ToTo line lists are appropriate for temperatures below 5000K and contain 30 million transitions for TiO. Tests of the line lists show greatly improved agreement with observed spectra for objects such as M-dwarfs GJ876 and GL581.
- ID:
- ivo://CDS.VizieR/J/MNRAS/490/4638
- Title:
- ExoMol molecular line lists. XXXV. NH3
- Short Name:
- J/MNRAS/490/4638
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- A new hot line list for ^14^NH_3_ 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 (Yurchenko et al., 2011MNRAS.413.1828Y, Cat. VI/133). The CoYuTe line list covers wavenumbers up to 20000cm^-1^, i.e. wavelengths above 0.5 um for temperatures up to 1500K. Comparisons with the high temperature experimental data from the literature show excellent agreement for wavenubmers below 6000cm^-1^. The CoYuTe line list contains 16.9 billion transitions.
- ID:
- ivo://CDS.VizieR/J/MNRAS/463/771
- Title:
- ExoMol XVIII. VO high-temperature spectrum
- Short Name:
- J/MNRAS/463/771
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial ab initio electronic structure calculations and then tuned using available experimental data. Dipole moment curves, used to obtain transition intensities, are computed using high levels of theory (e.g. MRCI/aug-cc-pVQZ using state-specific or minimal-state complete active space for dipole moments). This line list contains over 277 million transitions between almost 640000 energy levels. It covers the wavelengths longer than 0.29um and includes all transitions from energy levels within the lowest nine electronic states which have energies less than 20000cm^-1^ to upper states within the lowest 13 electronic states which have energies below 50000cm^-1^. The line lists give significantly increased absorption at infrared wavelengths compared to currently available VO line lists.
226. ExoMol. XVII: SO3
- ID:
- ivo://CDS.VizieR/J/MNRAS/462/4300
- Title:
- ExoMol. XVII: SO3
- Short Name:
- J/MNRAS/462/4300
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Sulphur trioxide (SO_3_) is a trace species in the atmospheres of the Earth and Venus, as well as being an industrial product and an environmental pollutant. A variational line list for ^32^S_16_O_3_, named UYT2, is presented containing 21 billion vibration-rotation transitions. UYT2 can be used to model infrared spectra of SO3 at wavelengths longwards of 2um (nu<5000cm^-1^) for temperatures up to 800K. Infrared absorption cross-sections recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross-sections. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.
- ID:
- ivo://CDS.VizieR/J/MNRAS/478/3220
- Title:
- ExoMol. XXVII: spectra of C2H4
- Short Name:
- J/MNRAS/478/3220
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- A hot line list is presented for ^12^C_2_H_4_ in its ground electronic state. This line list, called MaYTY, contains 50 billion transitions and should be complete for temperatures up to 700K. It covers the wavelengths up to 7000cm^-1^ and rotational excitation up to J=78. The line list was computed using the eigenvalues and eigenvectors of C_2_H_4_ obtained by variational solution of the Schrodinger equation for the rotation-vibration motion of nuclei employing the program TROVE and a new 'spectroscopic' potential energy surface (PES) obtained by refining an ab initio PES (CCSD(T)=F12b/cc-PVTZ) in a least-squared fit to the experimentally derived energies with J=0,1 as extracted from the literature (Georges R., Bach M., Herman M., 1999, Mol. Phys., 97, 279) and HITRAN database. The dipole transition probabilities are represented by the Einstein-A coefficients obtained using a new ab initio dipole moment surface (CCSD(T)-F12b/aug-cc-pVTZ).
- ID:
- ivo://CDS.VizieR/J/ApJ/795/56
- Title:
- Experimental spectrum of methanol (CH_3_OH)
- Short Name:
- J/ApJ/795/56
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- The spectrum of methanol (CH_3_OH) has been characterized between 214.6 and 265.4 GHz for astrophysically significant temperatures. Four hundred and eighty-six spectra with absolute intensity calibration recorded between 240 and 389 K provided a means for the calculation of the complete experimental spectrum (CES) of methanol as a function of temperature. The CES includes contributions from v_t_=3 and other higher states that are difficult to model quantum mechanically (QM). It also includes the spectrum of the ^13^C isotopologue in terrestrial abundance. In general the QM models provide frequencies that are within 1 MHz of their experimental values, but there are several outliers that differ by tens of MHz. As in our recent work on methanol in the 560-654 GHz region, significant intensity differences between our experimental intensities and cataloged values were found. In this work these differences are explored in the context of several QM analyses. The experimental results presented here are analyzed to provide a frequency point-by-point catalog that is well suited for the simulation of crowded and overlapped spectra. Additionally, a catalog in the usual line frequency, line strength, and lower state energy format is provided.
- ID:
- ivo://CDS.VizieR/J/A+A/483/339
- Title:
- Extended analysis of the Eu III spectrum
- Short Name:
- J/A+A/483/339
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- We create an Eu III new atomic data set for interpreting the spectra of chemically peculiar stars by an extended analysis of the doubly-ionized europium. We classified Eu III spectral lines from a laboratory wavelength list with the support of energy and transition probability predictions in the Racah-Slater approach, using the Cowan codes and generalized least-squares fit (GLS) studies along the sequence of doubly-ionized lanthanides.
- ID:
- ivo://CDS.VizieR/J/A+A/571/A47
- Title:
- Extensive linelist of CH in stellar atmospheres
- Short Name:
- J/A+A/571/A47
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- The advent of high-resolution spectrographs and detailed stellar atmosphere modelling has strengthened the need for accurate molecular data. Carbon-enhanced metal-poor (CEMP) stars spectra are interesting objects with which to study transitions from the CH molecule. We combine programs for spectral analysis of molecules and stellar-radiative transfer codes to build an extensive CH linelist, including predissociation broadening as well as newly identified levels. We show examples of strong predissociation CH lines in CEMP stars, and we stress the important role played by the CH features in the Bond-Neff feature depressing the spectra of barium stars by as much as 0.2~magnitudes in the {lambda}=3000-5500{AA} range. Because of the extreme thermodynamic conditions prevailing in stellar atmospheres (compared to the laboratory), molecular transitions with high energy levels can be observed. Stellar spectra can thus be used to constrain and improve molecular data.
