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 editorsGrigorenko, Bella L.; Duarte, Luís; Polyakov, Igor V.; Nemukhin, Alexander V.

Journal or seriesChemical Physics Letters

ISSN0009-2614

eISSN1873-4448

Publication year2020

Volume746

Article number137303

PublisherElsevier

Publication countryNetherlands

Publication languageEnglish

DOIhttps://doi.org/10.1016/j.cplett.2020.137303

Publication open accessNot 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.


Keywordscarbon dioxideoxygenmoleculesphotochemistryquantum chemistry

Free keywordscarbon dioxide; atomic oxygen; intermolecular complexes; matrix isolation; photochemistry; excited states; quantum chemistry


Contributing organizations


Ministry reportingYes

Reporting Year2020

JUFO rating1


Last updated on 2024-14-02 at 17:45