Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer
Ab initio Monte Carlo computations were carried out on H₂O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H₂O–H₂O interaction can be analyzed from the viewpoint of atom-atom interaction. The electronic polarization caused by the in...
Збережено в:
| Видавець: | Інститут фізики конденсованих систем НАН України |
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| Дата: | 2007 |
| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2007
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/118894 |
| Теги: |
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| Цитувати: | Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer / T. Amano, H. Sato, S. Sakaki // Condensed Matter Physics. — 2007. — Т. 10, № 4(52). — С. 463-470. — Бібліогр.: 9 назв. — англ. |
Репозиторії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | Ab initio Monte Carlo computations were carried out on H₂O dimer system. By introducing the energy partitioning
scheme that we have developed recently, ab initio calculated H₂O–H₂O interaction can be analyzed
from the viewpoint of atom-atom interaction. The electronic polarization caused by the interaction and its
temperature dependence are also discussed. To our best knowledge, this is the first report on the thermal
distribution of electronic distortion energy assigned to a molecule. |
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