Zak, EJ; Tennyson, J; Polyansky, OL; Lodi, L; Zobov, NF; Tashkun, SA; Perevalov, VI; (2017) Room temperature linelists for CO₂ asymmetric isotopologues with ab initio computed intensities. Journal of Quantitative Spectroscopy and Radiative Transfer , 203 10.1016/j.jqsrt.2017.01.037.

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Abstract

The present paper reports room temperature line lists for six asymmetric isotopologues of carbon dioxide: ¹⁶O¹²C¹⁸O (628), ¹⁶O¹²C¹⁷O (627), ¹⁶O¹³C¹⁸O (638), ¹⁶O¹³C¹⁷O (637), ¹⁷O¹²C¹⁸O (728) and ¹⁷O¹³C¹⁸O (738), covering the range 0–8000 cm⁻¹. Variational rotation-vibration wavefunctions and energy levels are computed using the DVR3D software suite and a high quality semi-empirical potential energy surface (PES), followed by computation of intensities using an ab initio dipole moment surface (DMS). A theoretical procedure for quantifying sensitivity of line intensities to minor distortions of the PES/DMS renders our theoretical model as critically evaluated. Several recent high quality measurements and theoretical approaches are discussed to provide a benchmark of our results against the most accurate available data. Indeed, the thesis of transferability of accuracy among different isotopologues with the use of mass-independent PES is supported by several examples. Thereby, we conclude that the majority of line intensities for strong bands are predicted with sub-percent accuracy. Accurate line positions are generated using an effective Hamiltonian, constructed from the latest experiments. This study completes the list of relevant isotopologues of carbon dioxide; these line lists are available to remote sensing studies and inclusion in databases.

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