The ExoMol project: Software for computing large molecular line lists

Abstract

The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as the atmospheres of exoplanets and cool stars. The resulting line list can be huge: many contain 10 billion or more transitions. This software update considers changes made to our programs during the course of the project to allow for such calculations. This update considers three programs: {\sc Duo} which computed vibronic spectra for diatomics, {\sc DVR3D} which computes rotation-vibration spectra for triatomics, and {\sc TROVE} which computes rotation-vibration spectra for general polyatomic systems. Important updates in functionality include the calculation of quasibound (resonance) states and Landé $g$-factors by {\sc Duo} and the calculation of resonance states by {\sc DVR3D}. Significant algorithmic improvements are reported for both {\sc DVR3D} and {\sc TROVE}. All three programs are publically available from ccpforge.cse.rl.ac.uk. Future developments are also considered.

27 pages, 4 figure, 0 tables. Internat. J Quantum Chem (in press) Software News & Update article

References in corpus (36)

• The ExoMol database: molecular line lists for exoplanet and other hot atmospheres
• Magneto-optical trapping of a diatomic molecule
• ExoMol: molecular line lists for exoplanet and other atmospheres
• ExoMol line lists IV: The rotation-vibration spectrum of methane up to 1500 K
• A variationally computed line list for hot NH3
• ExoMol line lists III: An improved hot rotation-vibration line list for HCN and HNC
• CH in stellar atmospheres: an extensive linelist
• ExoMol molecular line lists - XVI: The rotation-vibration spectrum of hot H${}_2$S
• Duo: a general program for calculating spectra of diatomic molecules
• ExoMol molecular line lists - XIV: The rotation-vibration spectrum of hot SO${}_2$
• ExoMol line lists VII: The rotation-vibration spectrum of phosphine up to 1500 K
• ExoMol line lists II: The ro-vibrational spectrum of SiO
• ExoMol molecular line lists V: The ro-vibrational spectra of NaCl and KCl
• ExoMol molecular line lists: IX The spectrum of AlO
• The spectrum of hot methane in astronomical objects using a comprehensive computed line list
• A room temperature CO${}_2$ line list with ab initio computed intensities
• Vibrational transition moments of CH${}_4$ from first principles
• ExoMol line lists VIII: A variationally computed line list for hot formaldehyde
• ExoMol molecular line lists - XIII: The spectrum of CaO
• Radiative cooling functions for primordial molecules
• The {\it ab initio} calculation of spectra of open shell diatomic molecules
• Calculated spectra for HeH+ and its effect on the opacity of cool metal poor stars
• ExoMol molecular line lists X: The spectrum of sodium hydride
• Radiative lifetimes and cooling functions for astrophysically important molecules
• Experimental energy levels and partition function of the ${}^{12}$C${}_2$ molecule
• Accurate \textit{ab initio} vibrational energies of methyl chloride
• ExoMol molecular line lists XII: Line Lists for 8 isotopologues of CS
• Exomol molecular line lists VI: A high temperature line list for Phosphorus Nitride
• A global potential energy surface and dipole moment surface for silane
• ExoMol line lists XV: A new hot line list for hydrogen peroxide
• Bifurcation in Rotational Spectra of Nonlinear AB${}_2$ Molecules
• ExoMol molecular line lists: XI The spectrum of nitric acid
• Hybrid variation-perturbation method for calculating rovibrational energy levels of polyatomic molecules
• Variational calculation of highly excited rovibrational energy levels of H2O2
• A hybrid variational-perturbation calculation of the ro-vibrational spectrum of nitric acid
• Low-temperature chemistry using the R-matrix method

Cited by in corpus (34)

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• The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
• ExoMol molecular line lists - XXVII: spectra of C2H4
• Perspective: Accurate ro-vibrational calculations on small molecules
• Symmetry adapted ro-vibrational basis functions for variational nuclear motion calculations: TROVE approach
• ExoMol molecular line lists XIX: high accuracy computed hot line lists for H${}_2$${}^{18}$O and H${}_2$${}^{17}$O
• ExoMol line lists XXIV: A new hot line list for silicon monohydride, SiH
• The ExoMol Atlas of Molecular Opacities
• ExoMol line lists -- XLIV. IR and UV line list for silicon monoxide (SiO)
• Laboratory spectra of hot molecules: data needs for hot super-Earth exoplanets
• Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for CN
• ExoMol line lists -- XXII. The rotation-vibration spectrum of silane up to 1200 K
• ExoMol line lists XXV: A hot line list for silicon sulphide, SiS
• ExoMol line lists -- XXXVIII. High-temperature molecular line list of silicon dioxide (SiO${}_2$)
• Assessing the accuracy of simplified Coupled Cluster methods for electronic excited states in f0 actinide compounds
• Spectroscopy of YO from first principles
• ExoMol line lists -- XLV. Rovibronic molecular line lists of calcium monohydride (CaH) and magnesium monohydride (MgH)
• RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields
• Predissociation dynamics of the hydroxyl radical (OH) based on a five-state spectroscopic model
• ExoMol line lists -- XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH
• The high-temperature rotation-vibration spectrum and rotational clustering of silylene (SiH${}_2$)
• Empirical Line Lists in the ExoMol Database
• The rotation-vibration spectrum of methyl fluoride from first principles
• First observation of electric-quadrupole infrared transitions in water vapour
• ExoMol line lists - XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K
• A method for the variational calculation of hyperfine-resolved rovibronic spectra of diatomic molecules
• Rovibronic spectroscopy of PN from first principles
• Theoretical rotation-vibration spectroscopy of {\it cis}- and {\it trans}-diphosphene (P${}_2$H${}_2$) and the deuterated species P${}_2$HD
• Diatomic rovibronic transitions as potential probes for proton-to-electron mass ratio across cosmological time
• Simulating electric field interactions with polar molecules using spectroscopic databases
• Modelling the non-local thermodynamic equilibrium spectra of silylene (SiH2)
• Optical formation of ultracold NaK${}_2$ ground state molecules
• The predictive power of the calculated line lists of carbon monoxide