IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II

Abstract

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Analysis of an 18O and D enhanced water spectrum and new assignments for HD18O and D218O in the near-infrared region (6000–7000cm−1) using newly calculated variational line lists

“…This was done by comparison with spectroscopic databases [3,33]. As shown below, this step also allowed us to calibrate the observed spectrum.…”

“…This line list was calculated using DVR3D [34], the very recent spectroscopically-determined potential energy surface (PES) of Bubakina et al [35], and the high accuracy LTP2011 dipole moment surface (DMS) of Lodi et al [36]. This line list has the unusual feature that the computed energy levels are replaced by empirically-determined ones from the IUPAC TG [3] [21,22]. Comparison showed that this line list was much less reliable for all but the strongest lines.…”

“…This is unsurprising as the spectrum of this species is already well documented. For H 2 18 O no new lines were observed and indeed the energy levels involved are well documented by the IUPAC TG [2,3]. Assignments for HD 16 O and HD 18 O were compared against the existing IUPAC TG data, taken as the latest compilation of reliable assignments, to remove known assignments.…”

“…Whilst the spectra of the primary isotopologue of water is well documented [1] there remain gaps in the knowledge of the less abundant water species [2,3]. Although less significant than H 2 16 O, the understanding of these rare isotopologues remains important for both terrestrial and stellar atmospheric modelling as well as the completeness of spectroscopic databases.…”

“…For H 2 18 O [2], HD 16 O and HD 18 O [3] an IUPAC task group (TG) has provided a comprehensive evaluation of the state of knowledge of the spectroscopy of these species. These compilations provide precise, experimentally-determined energy levels using the so-called MARVEL procedure [17] for these species where possible.…”