https://doi.org/10.1140/epjd/s10053-023-00761-y
Regular Article – Molecular Physics and Chemical Physics
IR spectroscopic observation windows and analysis for environmental issues: application to CO2
1
LMN, INSA de Rouen, 76800, Saint Etienne de Rouvray, France
2
Ecole Nationale des Ingénieurs de Sfax, Sfax, Tunisie
3
UVSQ, CNRS, LATMOS, Université Paris-Saclay, 78290, Guyancourt, France
4
CNRS, Institut UTINAM, Université de Franche-Comté, 25000, Besançon, France
5
MINOS, Department of Electronics Engineering, Universitat Rovira i Virgili, 43007, Tarragona, Spain
6
LA2MP, Ecole Nationale des Ingénieurs de Sfax, Sfax, Tunisie
b
pierre-richard.dahoo@latmos.ipsl.fr
d
azzedine.lakhlifi@obs-besancon.fr
Received:
28
June
2023
Accepted:
25
September
2023
Published online:
23
October
2023
Understanding the phenomena that can occur in a given medium necessitates a clear grasp of its chemical composition. In this context, various techniques including infrared (IR) spectroscopy were developed. In this work, we determined the bond force constants of CO2 molecule in gas phase state and trapped in a nanocage by applying group theory to the normal vibrational modes of the symmetric (16O12C16O, 626) and the asymmetric (16O12C18O, 628) CO2 isotopic species. Wilson’s force, F and inverse-mass, G matrices, were calculated for the CO2 (626 and 628) species. The effect of Fermi resonances was included in the analysis. Results are given in terms of bond force constants for stretching and bending modes of CO2 molecule trapped in nanocages of rare gas matrices and of clathrate hydrates. The comparison with the gas phase values demonstrated that the condensed phase effect can be constrained at the harmonic level. A database of vibrational frequencies can then be built from the calculated values with a pseudo-uncertainty range to enhance automatic analysis of observed data pertaining to CO2 in an unknown media by IR sensors. The study of CO2 trapped in nanocages using group theory to calculate force constants has received little theoretical consideration in previous works. Here, we provide an additional approach to evaluate the uncertainty measurement in IR spectroscopy. Similar outcomes should be achievable for other molecules, providing the possibility to improve spectroscopic IR observation and analysis from sensors specially designed for mobile sensing applications.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
