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 inChemical Physics Letters
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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.
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Additional information about fundingThis 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.
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