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A Computational Study of the Hydration of the OH Radical
| Content Provider | Semantic Scholar |
|---|---|
| Author | Hamad, Said Lago, Santiago Mejías, José Antonio |
| Copyright Year | 2002 |
| Abstract | The OH radical is an important species in natural and man made aqueous environments, influencing diverse processes such as the oxidation of atmospheric pollutants or the development of some diseases. Yet, little is known about the solvation thermodynamics and structure of the hydration shell of OH. Here, we present a computational study of the hydration of OH in small H2n+1On+1 (n = 1−5) clusters. We begin by comparing three different quantum chemical methods, UMP2, BLYP, and BHLYP. We find that BLYP does not describe correctly the OH−H2O interaction as compared to the current MP2 or other high ab initio calculations found in the literature. BLYP favors the formation of hemibonded H2O−OH structures, whereas MP2 predicts that hydrogen-bonded complexes are more stable. Mixing Becke's exchange functional with 50% Hartree−Fock exchange improves the DFT description, yielding results that are similar to those from MP2. We find that the H2n+1On+1 clusters form structures in which all species are donors and accep... |
| Starting Page | 9104 |
| Ending Page | 9113 |
| Page Count | 10 |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/jp013531y |
| Volume Number | 106 |
| Alternate Webpage(s) | http://www.chem.ccu.edu.tw/~hu/Web_Lib/literature/dynamics/Hydration%20of%20OH_Mejias_JPCA_2002.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/jp013531y |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
