H{sub 2}O–mediated trimerization of H{sub 2}SO{sub 4}: A computational study and comparison with experimental data
- Department of Applied Mathematics, Moscow State University of Technology “STANKIN”, Vadkovsky per. 1, Moscow 127055 (Russian Federation)
- Atmospheric Science Research Center, State University of New York at Albany, 251 Fuller Road, Albany, NY 12203 (United States)
In the present paper, the formation of stable hydrated (H{sub 2}SO{sub 4}){sub 3}(H{sub 2}O){sub n} clusters has been studied using the Density Functional Theory (DFT) at PW91PW91/6-311++(3df,3pd) level. We have found that the hydration of H{sub 2}SO{sub 4} trimers is stronger than that of H{sub 2}SO{sub 4} dimers and tends to decrease at large hydration numbers. We have shown that the affinity of H{sub 2}SO{sub 4} to (H{sub 2}SO{sub 4}){sub 2}(H{sub 2}O){sub n} is much higher than that H{sub 2}SO{sub 4} to (H{sub 2}SO{sub 4}) (H{sub 2}O){sub n}. We have compared the equilibrium constants of H{sub 2}O–mediated trimerization of H{sub 2}SO{sub 4} obtained using PW91PW91/6-311++(3df,3pd) method with experimental data and found that theory and experimentation are in good agreement. The new thermochemical data can be used in a wide range of nucleation studies and can be utilized for the development of quantum-based models of nucleation rates.
- OSTI ID:
- 22608949
- Journal Information:
- AIP Conference Proceedings, Vol. 1738, Issue 1; Conference: ICNAAM 2015: International conference of numerical analysis and applied mathematics 2015, Rhodes (Greece), 22-28 Sep 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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