Room temperature linelists for CO2 asymmetric isotopologues with ab initio computed intensities

The present paper reports room temperature line lists for six asymmetric isotopologues of carbon dioxide: (OCO)-O-16-C-12-O-18 (628), (OCO)-O-16-C-12-O-18 (627), (OCO)-O-16-C-12-O-18 (638),(OCO)-O-16-C-12-O-18 (637), (OCO)-O-16-C-12-O-18 (728) and (OCO)-O-17-C-13-O-1 (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. (C) 2017 The Authors. Published by Elsevier Ltd.