Chemical Physics Letters, volume 746, pages 137303

Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton

Publication typeJournal Article
Publication date2020-05-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor2.8
ISSN00092614
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
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.

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Proceedings of the National Academy of Sciences (PNAS)
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Grigorenko B. et al. Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton // Chemical Physics Letters. 2020. Vol. 746. p. 137303.
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Grigorenko B., Duarte L., Polyakov I. V., Nemukhin A. Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton // Chemical Physics Letters. 2020. Vol. 746. p. 137303.
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TY - JOUR
DO - 10.1016/j.cplett.2020.137303
UR - https://doi.org/10.1016%2Fj.cplett.2020.137303
TI - Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton
T2 - Chemical Physics Letters
AU - Grigorenko, Bella
AU - Duarte, Luís
AU - Polyakov, Igor V.
AU - Nemukhin, Alexander
PY - 2020
DA - 2020/05/01 00:00:00
PB - Elsevier
SP - 137303
VL - 746
SN - 0009-2614
ER -
BibTex
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BibTex Copy
@article{2020_Grigorenko
author = {Bella Grigorenko and Luís Duarte and Igor V. Polyakov and Alexander Nemukhin},
title = {Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton},
journal = {Chemical Physics Letters},
year = {2020},
volume = {746},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016%2Fj.cplett.2020.137303},
pages = {137303},
doi = {10.1016/j.cplett.2020.137303}
}
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