A1 Journal article (refereed)
Theoretical characterization of the photochemical reaction CO2+O(3P)→CO+O2 related to experiments in solid krypton (2020)
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
JYU authors or editors
Publication details
All authors or editors: Grigorenko, Bella L.; Duarte, Luís; Polyakov, Igor V.; Nemukhin, Alexander V.
Journal or series: Chemical Physics Letters
ISSN: 0009-2614
eISSN: 1873-4448
Publication year: 2020
Volume: 746
Article number: 137303
Publisher: Elsevier
Publication country: Netherlands
Publication language: English
DOI: https://doi.org/10.1016/j.cplett.2020.137303
Publication open access: Not open
Publication channel open access:
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/68093
Abstract
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.
Keywords: carbon dioxide; oxygen; molecules; photochemistry; quantum chemistry
Free keywords: carbon dioxide; atomic oxygen; intermolecular complexes; matrix isolation; photochemistry; excited states; quantum chemistry
Contributing organizations
Ministry reporting: Yes
VIRTA submission year: 2020
JUFO rating: 1