| Autor: |
Sari, Wilin Julian, 'Adany, Fildzah, Sunnardianto, Gagus Ketut, Wilson, David, Indrawati, Asri |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2023, Vol. 2906 Issue 1, p1-8, 8p |
| Abstrakt: |
As a precursor to one of the air quality index parameters SO2, understanding the oxidation reaction of sulfur-containing species - dimethyl sulfide (DMS) is important to control the allowable amount of SO2 in the atmosphere. The reaction mechanisms of OH radical with DMS in the presence of one water molecule were then investigated theoretically. The calculations were performed using density functional theory with a dispersion correction. The results showed that the water molecule can form a ternary complex with DMS and OH radical through three different mechanisms, namely DMS − H2O + OH complex, DMS – OH + H2O complex and OH – H2O + DMS complex with an energy barrier at, 14.662 kcal/mol, 22.188 kcal/mol, and 6.073 kcal/mol, respectively. Since OH – H2O + DMS complex displayed the lowest energy barrier, even lower than that of OH radical and DMS (OH – DMS) complex at 11.772 kcal/mol, this suggests that the formation of the ternary complex of OH radical, H2O and DMS (OH – H2O + DMS) is most likely to first occur in the atmosphere. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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