Calculated line lists for H${}_{\text{2}}{}^{\text{16}}$O and H${}_{\text{2}}{}^{\text{18}}$O with extensive comparisons to theoretical and experimental sources including the HITRAN2016 database

Abstract

New line lists are presented for the two most abundant water isotopologues; H${}_2$${}^{16}$O and H${}_2$${}^{18}$O. The H${}_2$${}^{16}$O line list extends to 25710 cm${}^{-1}$ with intensity stabilities provided via ratios of calculated intensities obtained from two different semi-empirical potential energy surfaces. The line list for H${}_2$${}^{18}$O extends to 20000 cm${}^{-1}$. The minimum intensity considered for all is $10^{-30}$ cm molecule${}^{-1}$ at 296~K, assuming 100\% abundance for each isotopologue. Fluctuation of calculated intensities caused by changes in the underlying potential energy are found to be significant, particularly for weak transitions. Direct comparisons are made against eighteen different sources of line intensities, both experimental and theoretical, many of which are used within the HITRAN2016 database. With some exceptions, there is excellent agreement between our line lists and the experimental intensities in HITRAN2016. In the infrared region, many H${}_2$${}^{16}$O bands which exhibit intensity differences of 5-10\% between to the most recent 'POKAZATEL' line list (Polyansky \textit{et al.}, [Mon. Not. Roy. Astron. Soc. \textbf{480}, 2597 (2018)] and observation, are now generally predicted to within 1\%. For H${}_2$${}^{18}$O, there are systematic differences in the strongest intensities calculated in this work versus those obtained from semi-empirical calculations. In the visible, computed cross sections show smaller residuals between our work and both HITRAN2016 and HITEMP2010 than POKAZATEL. While our line list accurately reproduces HITEMP2010 cross sections in the observed region, residuals produced from this comparison do however highlight the need to update line positions in the visible spectrum of HITEMP2010. These line lists will be used to update many transition intensities and line positions in the HITRAN2016 database.

References in corpus (3)

• Detection of Carbon Monoxide and Water Absorption Lines in an Exoplanet Atmosphere
• ExoMol molecular line lists XIX: high accuracy computed hot line lists for H${}_2$${}^{18}$O and H${}_2$${}^{17}$O
• Non-equilibrium vibrational and electron energy distributions functions in atmospheric nitrogen ns pulsed discharges and \mus post-discharges: the role of electron molecule vibrational excitation scaling-laws

Cited by in corpus (3)

• The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
• Use of the complete basis set limit for computing highly accurate ab initio dipole moments
• Long-wave mid-infrared cavity-enhanced frequency comb spectroscopy of cold, complex molecules