A room temperature CO2 line list with ab initio computed intensities

A room temperature CO2 line list with ab initio computed intensities Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation–vibration line intensities substantially within the required accuracy based on the use of a highly accurate ab initio dipole moment surface (DMS). The theoretical model developed is used to compute CO2 intensities with uncertainty estimates informed by cross comparing line lists calculated using pairs of potential energy surfaces (PES) and DMS׳s of similar high quality. This yields lines sensitivities which are utilized in reliability analysis of our results. The final outcome is compared to recent accurate measurements as well as the HITRAN2012 database. Transition frequencies are obtained from effective Hamiltonian calculations to produce a comprehensive line list covering all 12C16O2 transitions below 8000cm−1 and stronger than 10−30cm/molecule at T=296K. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Quantitative Spectroscopy & Radiative Transfer Elsevier

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Publisher
Elsevier
Copyright
Copyright © 2016 The Authors
ISSN
0022-4073
eISSN
1879-1352
D.O.I.
10.1016/j.jqsrt.2015.12.022
Publisher site
See Article on Publisher Site

Abstract

Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation–vibration line intensities substantially within the required accuracy based on the use of a highly accurate ab initio dipole moment surface (DMS). The theoretical model developed is used to compute CO2 intensities with uncertainty estimates informed by cross comparing line lists calculated using pairs of potential energy surfaces (PES) and DMS׳s of similar high quality. This yields lines sensitivities which are utilized in reliability analysis of our results. The final outcome is compared to recent accurate measurements as well as the HITRAN2012 database. Transition frequencies are obtained from effective Hamiltonian calculations to produce a comprehensive line list covering all 12C16O2 transitions below 8000cm−1 and stronger than 10−30cm/molecule at T=296K.

Journal

Journal of Quantitative Spectroscopy & Radiative TransferElsevier

Published: Jul 1, 2016

References

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