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Uptake of Oh Radical to Aqueous Aerosol: a Computational Study
| Content Provider | Semantic Scholar |
|---|---|
| Author | Andreev, G. S. |
| Copyright Year | 2008 |
| Abstract | The OH radical is one of the most important species influencing diverse chemical processes in the atmosphere. Yet, little is known about the hydroxyl radical solvation thermodynamics. In this paper, the hydration of OH radical is studied using quantum chemical methods. Hydrogen-bonded complexes of OH radical with water have been studied using MP2 and DFT levels of theory. Optimized structures and binding energies for OH(H2O)i clusters were determined using cc-pVDZ, cc-pVTZ, cc-pVQZ, aug-ccpVDZ, aug-cc-pVTZ and aug-cc-pVQZ basis sets. It was shown that aug-cc-pVTZ results are very close to basis set limit in the DFT calculations of OH-H2O system. Moreover, the basis set superposition error is less than 1% for the X3LYP functional and aug-ccpVTZ basis set. |
| Starting Page | 353 |
| Ending Page | 358 |
| Page Count | 6 |
| File Format | PDF HTM / HTML |
| Volume Number | 16 |
| Alternate Webpage(s) | https://www.aidic.it/aaas08/webpapers/48Andreev.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
