Articles producció científica> Enginyeria Electrònica, Elèctrica i Automàtica

IR spectroscopic observation windows and analysis for environmental issues: application to CO2

  • Identification data

    Identifier: imarina:9331269
    Authors:
    Chakchouk MADahoo PREl Hami ALakhlifi AFadil DGafsi WHaddar M
    Abstract:
    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. Graphical abstract: Constrained external degrees of freedom of Carbon Dioxide molecule in a nanocage and anisotropic electric environment perturbing internal vibrational degrees of freedom which have an ef
  • Others:

    Author, as appears in the article.: Chakchouk MA; Dahoo PR; El Hami A; Lakhlifi A; Fadil D; Gafsi W; Haddar M
    Department: Enginyeria Electrònica, Elèctrica i Automàtica
    URV's Author/s: Fadil, Dalal
    Keywords: Ising-like model venus spicav resonance parameters n-2 matrix ices band 3.3 mu-m
    Abstract: 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. Graphical abstract: Constrained external degrees of freedom of Carbon Dioxide molecule in a nanocage and anisotropic electric environment perturbing internal vibrational degrees of freedom which have an effect on the infrared signature of the molecule. The calculations show, that the unperturbed v1 mode peaks are at a lower value than the unperturbed 2v 2 mode for both the 626 and 628 isotopologues when the molecule is trapped in a rare gas matrix or in a clathrate hydrate nanocage. [Figure not available: see fulltext.].
    Thematic Areas: Química Physics, atomic, molecular & chemical Optics Medicina ii Materiais Matemática / probabilidade e estatística Interdisciplinar Ensino Engenharias iv Engenharias iii Engenharias ii Atomic and molecular physics, and optics Astronomia / física
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: dalal.fadil@urv.cat
    Author identifier: 0000-0002-2369-5074
    Record's date: 2024-08-03
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://link.springer.com/article/10.1140/epjd/s10053-023-00761-y
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: European Physical Journal d. 77 (183):
    APA: Chakchouk MA; Dahoo PR; El Hami A; Lakhlifi A; Fadil D; Gafsi W; Haddar M (2023). IR spectroscopic observation windows and analysis for environmental issues: application to CO2. European Physical Journal d, 77(183), -. DOI: 10.1140/epjd/s10053-023-00761-y
    Article's DOI: 10.1140/epjd/s10053-023-00761-y
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2023
    Publication Type: Journal Publications
  • Keywords:

    Atomic and Molecular Physics, and Optics,Optics,Physics, Atomic, Molecular & Chemical
    Ising-like model
    venus
    spicav
    resonance
    parameters
    n-2
    matrix
    ices
    band
    3.3 mu-m
    Química
    Physics, atomic, molecular & chemical
    Optics
    Medicina ii
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Atomic and molecular physics, and optics
    Astronomia / física
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