Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface Научная публикация
Журнал |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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Вых. Данные | Год: 1996, Том: 112, Номер: 1, Страницы: 63-67 Страниц : 5 DOI: 10.1016/1381-1169(96)00132-X | ||||
Ключевые слова | Calcium oxide, Hydroxyl group stretching frequencies, MINDO/3 study, Water | ||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Japan Society for the Promotion of Science | |
2 | New Energy and Industrial Technology Development Organization |
Реферат:
A modified MINDO/3 method was applied to study water molecule interaction with a pure calcium oxide using a supermolecular approach. The calcium oxide was modelled by a Ca32O32 four-layer molecular cluster containing all sets of the most chemically active low-coordinated calcium and oxygen ions (Ca2+LC and O2−LC). It is shown that the dissociative adsorption of water molecule on a pair of acid-base centers of CaO is energetically more favorable than the molecular forms of adsorption on an acidic sites. OH stretching frequencies of six kinds of hydroxyl groups on a CaO calculated by a harmonic oscillator approach can be ascribed to the corresponding local structures.
Библиографическая ссылка:
Zhanpeisov N.U.
, Nakatsuji H.
, Hada M.
Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface
Journal of Molecular Catalysis A: Chemical. 1996. V.112. N1. P.63-67. DOI: 10.1016/1381-1169(96)00132-X WOS Scopus РИНЦ
Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface
Journal of Molecular Catalysis A: Chemical. 1996. V.112. N1. P.63-67. DOI: 10.1016/1381-1169(96)00132-X WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 27 окт. 1995 г. |
Принята к публикации: | 29 февр. 1996 г. |
Опубликована в печати: | 10 окт. 1996 г. |
Опубликована online: | 7 окт. 1998 г. |
Идентификаторы БД:
Web of science | WOS:A1996VM67500008 |
Scopus | 2-s2.0-0030579184 |
РИНЦ | 13232527 |
Chemical Abstracts | 1996:606527 |
Chemical Abstracts (print) | 125:309724 |
OpenAlex | W1997656313 |