Quantum chemical simulation of the interaction between silica surface and sulfuric acid
The equilibrium spatial structures and formation energies have been calculated for sulfuric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-31G**. The interaction has been examined between orthosilicic acid and sulfuric acid molecu...
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| Datum: | 2007 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | Russisch |
| Veröffentlicht: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2007
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| Online Zugang: | https://surfacezbir.com.ua/index.php/surface/article/view/204 |
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| Назва журналу: | Surface |
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