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...
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| Дата: | 2007 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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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 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
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irk-123456789-1188942017-06-02T03:02:43Z Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer Amano, T. Sato, H. Sakaki, S. 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. Виконанi ab initio Монте Карло розрахунки для H2O димерної системи. Вводячи розроблену ранiше схему роздiлення енергiї, ab initio розрахована взаємодiя H2O–H2O може бути проаналiзована з точки зору атом-атомної взаємодiї. Обговорюється електронна поляризацiя, обумовлена взаємодiєю, та її температурна залежнiсть. З точки зору наших вiдомостей, це є перше повiдомлення про термiчний розподiл електронної змiни енергiї, переданої молекулi. 2007 Article 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. 1607-324X PACS: 02.70.Uu, 31.15.Ar, 31.15.Ne, 33.15.Fm, 34.20.Cf, 71.15.-m DOI:10.5488/CMP.10.4.463 http://dspace.nbuv.gov.ua/handle/123456789/118894 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
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. |
| format |
Article |
| author |
Amano, T. Sato, H. Sakaki, S. |
| spellingShingle |
Amano, T. Sato, H. Sakaki, S. Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer Condensed Matter Physics |
| author_facet |
Amano, T. Sato, H. Sakaki, S. |
| author_sort |
Amano, T. |
| title |
Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer |
| title_short |
Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer |
| title_full |
Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer |
| title_fullStr |
Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer |
| title_full_unstemmed |
Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer |
| title_sort |
energy partitioning on intermolecular interactions: ab initio monte carlo study of water dimer |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2007 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/118894 |
| citation_txt |
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. |
| series |
Condensed Matter Physics |
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| first_indexed |
2023-10-18T20:33:15Z |
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2023-10-18T20:33:15Z |
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