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Theoretical investigation of the reaction mechanisms and kinetics of CFCl(2)CH(2)O(2) and ClO in the atmosphere
The reaction between CFCl(2)CH(2)O(2) radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions. On the singlet PES, the dominant...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055410/ https://www.ncbi.nlm.nih.gov/pubmed/35519771 http://dx.doi.org/10.1039/d0ra04707d |