6533b85bfe1ef96bd12bb32c
RESEARCH PRODUCT
Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton
Alexander V. NemukhinAlexander V. NemukhinLuís DuarteIgor V. PolyakovIgor V. PolyakovBella L. GrigorenkoBella L. Grigorenkosubject
Materials scienceKryptonMatrix isolationGeneral Physics and Astronomychemistry.chemical_element02 engineering and technologyReaction intermediate010402 general chemistry021001 nanoscience & nanotechnologyPhotochemistry01 natural sciencesDecompositionQuantum chemistry0104 chemical scienceschemistryExcited stateIrradiationPhysical and Theoretical Chemistry0210 nano-technologyExcitationdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-05-01 | Chemical Physics Letters |