A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat

Ferreira de Deus da Rocha Duarte, Luis

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Grigorenko, Bella L.; Duarte, Luís; Polyakov, Igor V.; Nemukhin, Alexander V.

Lehti tai sarja: Chemical Physics Letters

ISSN: 0009-2614

eISSN: 1873-4448

Julkaisuvuosi: 2020

Volyymi: 746

Artikkelinumero: 137303

Kustantaja: Elsevier

Julkaisumaa: Alankomaat

Julkaisun kieli: englanti

DOI: https://doi.org/10.1016/j.cplett.2020.137303

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus:

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/68093

Tiivistelmä

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.

YSO-asiasanat: hiilidioksidi; happi; molekyylit; valokemia; kvanttikemia

Vapaat asiasanat: carbon dioxide; atomic oxygen; intermolecular complexes; matrix isolation; photochemistry; excited states; quantum chemistry

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