Theoretical characterization of the photochemical reaction CO2+O(3P)→CO+O2 related to experiments in solid krypton
Grigorenko, B. L., Duarte, L., Polyakov, I. V., & Nemukhin, A. V. (2020). Theoretical characterization of the photochemical reaction CO2+O(3P)→CO+O2 related to experiments in solid krypton. Chemical Physics Letters, 746, Article 137303. https://doi.org/10.1016/j.cplett.2020.137303
Published in
Chemical Physics LettersDate
2020Copyright
© 2020 Elsevier B.V.
Formation and decomposition of the complex of carbon dioxide and atomic oxygen are characterized by quantum chemistry methods aiming to rationalize experimental studies in solid krypton. The observed FTIR spectra reflected the temporal evolution of the system after irradiation showing the bands of reactants, intermediates and products. Advanced quantum chemistry calculations show that the T-shape complex CO2…O(3P) can be formed in the matrix. Its excitation by the 193 nm light results in the charge-transfer state CO2+…O-, which evolves to the reaction intermediate CO3. The latter species decomposes to CO + O2 following pathways on the excited state energy surfaces.
Publisher
ElsevierISSN Search the Publication Forum
0009-2614Keywords
Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/34899849
Metadata
Show full item recordCollections
Additional information about funding
This study was supported by the contract AAAA-A16-116061750196-9 (The structure and dynamics of atomic-molecular systems) from Chemistry Department of Lomonosov Moscow State University. The research was carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University.License
Related items
Showing items with similar title or keywords.
-
Theoretical and computational studies of magnetic anisotropy and exchange coupling in molecular systems
Mansikkamäki, Akseli (University of Jyväskylä, 2018)The field of molecular magnetism studies the magnetic properties of molecular systems as opposed to conventional metal-based magnets. The high chemical modifiability of the constituting molecules makes such materials highly ... -
Theoretical and experimental studies of some main group compounds : from closed shell interactions to singlet diradicals and stable radicals
Moilanen, Jani (University of Jyväskylä, 2012)Acquiring knowledge of different interactions within and between molecules is a fascinating undertaking as it not only deepens our understanding of chemical bonding but also offers insight into electronic structures, ... -
Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates
Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan (MDPI AG, 2023)Homoaggregates of isocyanic acid (HNCO) were studied using FTIR spectroscopy combined with a low-temperature matrix isolation technique and quantum chemical calculations. Computationally, the structures of the HNCO dimers ... -
Conformational-Dependent Photodissociation of Glycolic Acid in an Argon Matrix
Ahokas, Jussi; Nikitin, Timur; Krupa, Justyna; Kosendiak, Iwona; Fausto, Rui; Wierzejewska, Maria; Lundell, Jan (MDPI AG, 2023)Ultraviolet-induced photodissociation and photo-isomerization of the three most stable conformers (SSC, GAC, and AAT) of glycolic acid are investigated in a low-temperature solid argon matrix using FTIR spectroscopy and ... -
Sunlit surface waters : exploring the photochemical reactivity of dissolved organic carbon
Gu, Yufei (University of Jyväskylä, 2017)In surface waters, solar radiation can photochemically mineralise the dissolved organic carbon (DOC, a measure of dissolved organic matter, DOM) to dissolved inorganic carbon (DIC). This DIC photoproduction constitutes ...