Line list of HD18O rotation-vibration transitions for atmospheric applicationsSemen MIKHAILENKO, Olga NAUMENKO, and Sergei TASHKUNLaboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics, 634021 Tomsk, RUSSIAAn-Wen LIU and Shui-Ming HUHefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, 230026, CHINAThe HD18O molecule was detected recently in the upper Earths atmosphere [1]. We present and discuss here a line list of HD18O aimed at atmospheric applications. Experimental transitions in the 0 - 11000 cm-1 region originating from different experimental sources [2-12] have been validated based on the theoretical computations by Partridge and Schwenke (PS) [13, 14] and the set of 3033 precise experimental energy levels has been obtained using the fundamental Rydberg-Ritz principle [15]. General information about presented line list and comparison with HITRAN data are presented in Tables 1 and 2. Our detailed and accurate line list of the HD18O rotation-vibration transitions has been constructed based on the experimental energy levels and PS intensities. Accuracy of line positions included into the line list is illustrated by Figs. 1 and 2, The (nOBS-nCALC) differences on Fig. 1 are given for a whole region considered. Differences for most accurate transitions with the declared experimental uncertainties not exceeding 0.0001 cm-1 are shown on Fig. 2. Quality of the PS intensities involved in the line list is confirmed by the comparisons with available experimental data which are shown on Figs. 3 and 4. HD18O line list for atmospheric applications has been constructed by scaling the PS intensities to the natural abundance ( 6.23x10-7 according to [16]) and applying the intensity cutoff of 10-30 cm/molecule at 296 K. A comparison of our line list and HITRAN data is given in Table 1. All variationally predicted HD18O lines important for evaluation of the solar radiation absorption by the Earth atmosphere are shown in Fig. 5 (upper panel); middle panel corresponds to total absorption due to HD18O transitions included into our line list; low panel represents residual absorption. The calculated absorption spectra of the atmospheric air with (upper panel) and without (middle panel) contribution from water vapor, and HD18O (lower panel) in 0-8800 cm-1 spectral range are given in Fig. 6. Contribution of the HD18O absorption lines is clearly seen in the region of rotational bands and near 1500 and 3900 cm-1. Fig. 5. Atmospheric absorption with (upper panel) and without (middle panel) water vapor. Lower panel absorption of HD18OReferences 1. Z. Zelinger et al., Molecular Physics, 104 (2006) 2815-2820. 2. G. Steenbeckeliers,Private communication (July 1971). 3. J.W. Fleming, M.J. Gibson, J. Mol. Spectrosc. 62 (1976) 326-337. 4. J.W.C. Johns, JOSA, B2 (1985) 1340-1354. 5. R.A. Toth, J. Mol. Spectrosc. 162 (1993) 20-41. 6. R.A. Toth, J. Mol. Spectrosc. 198 (1999) 358-370. 7. R.A. Toth, J. Mol. Structure, 742 (2005) 49-68. 8. A.-W. Liu et al., J. Mol. Spectrosc. 237 (2006) 149-162. 9. F. Mazzotti et al., J. Mol. Spectrosc. 243 (2007) 78-89. 10. S.N. Mikhailenko et al., JQSRT, 110 (2009) 597-608. 11. A.-W. Liu et al., JQSRT, 110 (2009) 1781-1800. 12. O.V. Naumenko et al., JQSRT, 111 (2010) 36-44. 13. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106 (1997) 4618-4639. 14. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113 (2000) 6592-6597. 15. S.N. Mikhailenko et al., Oral FA06 on 65th OSU Symposium, Columbus, OH, USA, June 21-25, 2010 16. L.S. Rothman et al., JQSRT, 110 (2009) 533-572. Fig. 6. PS calculated (upper panel), predicted from experimental energies (middle panel) and their difference for the line positions of HD18O Table 1. General comparison of our and HITRAN line lists *) Only for pure rotational band Table 2. Overview of our line list Fig. 1. Deviations of observed (nOBS) and calculated (nCALC) line positions for the whole spectral regionFig. 2. Deviations of observed (nOBS) and calculated (nCALC) wavenumbers for precise line positions (with uncertainties not exceeding 0.0001 cm-1)Fig. 3. IOBS / IPS intensity ratio for the line intensities of the n2 band [5]. Fig. 4. IOBS / IPS intensity ratio for the line intensities in the 6000-9200 cm-1 region. Calculation conditions for Fig. 5Pressure 1 atm Path 1200 m Apparatus resolution 0.01 cm-1 Apparatus function SINC**2 Temperature 296 K Gas mixture: Water 1.863% Carbon dioxide 0.0327% Ozone 310-6%Nitrous oxide 3.210-5% Carbon monoxide 1.510-5% Methane 1.6810-4% Oxygen 20.711% Nitrogen 77.393%

Our line listHITRANSpectral Region (cm-1) 8 10 689 0.017 3825 Number of Transitions 5895 1611Cut-off (cm/molecule) 1x10-30 2x10-34 *), 2x10-27 Number of Bands 18 4 Jmax, Ka max 20, 11 13, 9

BandNumber of TransitionsRegion / cm-1 (000) (000) 9868 668 (010) (010) 12043 329 (010) (000)11051036 1834 (020) (010) 761248 1496 (100) (000) 5052465 2992 (020) (000) 3992591 3160 (001) (000) 9593312 3984 (110) (000) 2613921 4344 (030) (000) 1523971 4311 (011) (000) 4254857 5348 (200) (000) 1875144 5463 (040) (000) 25285 5333 (101) (000) 1046215 6575 (021) (000) 376348 6538 (210) (000) 156650 6786 (002) (000) 4556926 7434 (012) (000) 788471 8702 (003) (000) 2910 525 10 689