Theoretical line list of D216O up to 16,000cm−1 with an accuracy close to experimental

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

“…These calculations required a further constant shift of −0.045 cm −1 as well as the systematic experimental error correction. The extra shift is roughly comparable to the quoted band error for υ 1 + υ 2 + υ 3 at ν obs − ν calc =0.02 cm −1 [30]. The residuals for these assignments show rotational structure, see Fig.…”

“…Conversely, the accuracy of computed line lists allows assignments to be made confidently by comparison with calculations. New assignments were therefore made by comparison with variational line lists for which a combination of published [18,30] and newly computed lists were use. Checks and further assignments were then made using CD's.…”

“…The entire 296 K HD 18 O line list between 0-10 000 cm −1 has been placed in the supplementary material. Calculations for D 2 18 O were carried out using the PES of Shirin et al [30] in their variational calculations for D 2 16 O, with masses appropriate for D 2 18 O. Again the LTP2011 DMS was used [39].…”

“…For both HD 16 O and D 2 16 O the line lists [18,30] already have approximate labels which for D 2 16 O are adopted here. However in the case of HD 16 O, labels were found to be inconsistent with the IUPAC TG data for 30 transitions and for these we adopt the IUPAC TG labellings.…”

Intracavity Laser Absorption Spectroscopy of D2O between 12850 and 13380cm−1

“…A drawback of the experimental procedure consisting in successively filling and emptying the cell, is that the pressure value decreases during the recording of an individual spectrum, as a result of the D 2 O adsorption on the cell wall. We then found more convenient and probably more accurate to normalize the relative intensity values retrieved from each elementary spectrum to the intensity values calculated Overview of the D 2 O and HDO spectra in the 11 000-15 600 cm À1 region as predicted by Shirin et al [17] and Schwenke and Partridge [19,22], respectively. The spectral regions previously analyzed by ICLAS [5,6] are indicated together with the presently investigated region.…”