- ID:
- ivo://CDS.VizieR/J/MNRAS/470/882
- Title:
- ExoMol Line List XXI: Nitric Oxide (NO)
- Short Name:
- J/MNRAS/470/882
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- Line lists for the ground electronic ground state for the parent isotopologue of nitric oxide and five other major isotopologues are presented. The line lists are constructed using empirical energy levels (and line positions) and high-level ab inito intensities. The energy levels were obtained using a combination of two approaches, from an effective Hamiltonian and from solving the rovibronic Schroedinger equation variationally. The effective hamiltonian model was obtained through a fit to the experimental line positions of NO available in the literature for all six isotopologues using the programs SPFIT and SPCAT. The variational model was built through a least squares fit of the ab inito potential and spin-orbit curves to the experimentally derived energies and experimental line positions of the main isotopologue only using the Duo program. The ab inito potential energy, spin-orbit and dipole moment curves (PEC, SOC and DMC) are computed using high-level ab inito methods and the MARVEL method is used to obtain energies of NO from experimental transition frequencies. The line lists are constructed for each isotopologue based on the use of the most accurate energy levels and the ab inito DMC. Each line list covers a wavenumber range from 0-40000cm^-1^ with approximately 22,000 rovibronic states and 2.3-2.6 million transitions extending to J=184.5 and v=51. The computed NO line lists are the most comprehensive to date, covering a wider wavenumber and temperature range compared to both the HITRAN and HITEMP databases. These line lists are also more accurate than those used in HITEMP. The full line lists are available from www.exomol.com.
Number of results to display per page
Search Results
- ID:
- ivo://CDS.VizieR/J/MNRAS/488/2332
- Title:
- ExoMol line list XXXIV. PH
- Short Name:
- J/MNRAS/488/2332
- Date:
- 21 Oct 2021
- Publisher:
- CDS
- Description:
- A rovibronic line list for the ground (X^3^{Sigma}^-^) and first excited (a^1^{Delta}) states of phosphinidene, 31PH, is computed. The line list is designed for studies of exoplanetary and cool stellar atmospheres with temperatures up to 4000K. A combination of empirical and ad initio data are used to produce the line list: potential energy curves (PECs) are fitted using experimental transition frequencies; these transitions are reproduced with a root mean square error of 0.01cm^-1^. The nuclear Schroedinger is solved using these PECs plus Born-Oppenheimer and spin splitting correction terms. Line intensities and Einstein A coefficients are computed using ab initio Dipole Moment Curves (DMC) X-X and a-a. The resulting LaTY line list, which contains 65055 transitions for 2528 rovibronic states up to 24500cm^-1^ and J=80, is used to simulate spectra in emission and absorption at a range of temperatures. The line list is made available in electronic form at the CDS and ExoMol databases.
- 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.
- 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/510/903
- Title:
- ExoMol molecular line lists. XLIV. SiO
- Short Name:
- J/MNRAS/510/903
- Date:
- 02 Feb 2022 08:37:07
- Publisher:
- CDS
- Description:
- A new silicon monoxide (^28^Si^16^O) line list covering infrared, visible and ultraviolet regions called SiOUVenIR is presented. This line list extends the infrared EBJT ExoMol line list by including vibronic transitions to the A^1^{Pi} and E^1^{Sigma}^+^ electronic states. Strong perturbations to the A^1^{PI} band system are accurately modelled through the treatment of 6 dark electronic states: C^1^{Sigma}^-^, D^1^{Delta}, a^3^{Sigma}^+^, b^3^{PI}, e^3^{Sigma}^-^ and d^3^{Delta}. Along with the X^1^{Sigma}^+^ ground state, these 9 electronic states were used to build a comprehensive spectroscopic model of SiO using a combination of empirical and ab initio curves, including the potential energy (PE), spin-orbit (SO), electronic angular momentum (EAM) and (transition) dipole moment curves. The ab initio PE and coupling curves, computed at the multireference configuration interaction (MRCI) level of theory, were refined by fitting their analytical representations to 2617 experimentally derived SiO energy levels determined from 97 vibronic bands belonging to the X-X, E-X and A-X electronic systems through the MARVEL procedure. 112 observed forbidden transitions from the C-X, D-X, e-X, and d-X bands were assigned using our predictions, and these could be fed back into the MARVEL procedure. The SiOUVenIR line list was computed using published ab initio transition dipole moments for the E-X and A-X bands; the line list is suitable for temperatures up to 10000K and for wavelengths longer than 140nm. SiOUVenIR is also available from this ExoMol.
- 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.
5849. 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).