Study of the Hydrates of H2SO4 Using Density Functional Theory
Density functional molecular orbital theory was used at the B3LYP/6-311++G(2d,2p)//B3LYP/6-311++G(2d,2p) level of theory to study the hydrates of sulfuric acid (H2SO4·nH2O) for n = 0−7 and the dimer of the trihydrate of sulfuric acid, (H2SO4·3H2O)2. Six neutrals of the first six H2SO4·nH2O clusters...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1998-08, Vol.102 (32), p.6533-6539 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
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