Теоретичне дослідження взаємодії поверхні кремнезему з водними розчинами фтороводню
Equilibrium spatial structures and formation energies have been calculated for hydrofluoric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-311++G**. The interaction has been examined between orthosilicic acid and hydrofluoric acid...
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| Дата: | 2008 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | Українська |
| Опубліковано: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2008
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| Онлайн доступ: | https://surfacezbir.com.ua/index.php/surface/article/view/249 |
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| Назва журналу: | Surface |
| Завантажити файл: |  |
Репозитарії
Surface| Резюме: | Equilibrium spatial structures and formation energies have been calculated for hydrofluoric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-311++G**. The interaction has been examined between orthosilicic acid and hydrofluoric acid molecules accompanied by three water molecules. Energy effects have been calculated for destruction of disilicic acid molecule due to interaction with hydrofluoric acid molecules. |
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