Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study
Quantum chemical calculations have been carried out of the energetic and geometric characteristics of the lithium hydroxide molecular models within the frameworks of both semiempirical (the MNDO method) and ab initio (the STO-3G and 6-31G basises being used) approaches. The adsorption of water molec...
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| Опубліковано в: : | Поверхность |
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| Дата: | 2002 |
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| Формат: | Стаття |
| Мова: | Англійська |
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Інститут хімії поверхні ім. О.О. Чуйка НАН України
2002
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| Онлайн доступ: | https://nasplib.isofts.kiev.ua/handle/123456789/126354 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study / A.G. Grebenyuk // Поверхность. — 2002. — Вип. 7-8. — С. 82-88. — Бібліогр.: 14 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862656632146624512 |
|---|---|
| author | Grebenyuk, A.G. |
| author_facet | Grebenyuk, A.G. |
| citation_txt | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study / A.G. Grebenyuk // Поверхность. — 2002. — Вип. 7-8. — С. 82-88. — Бібліогр.: 14 назв. — англ. |
| collection | DSpace DC |
| container_title | Поверхность |
| description | Quantum chemical calculations have been carried out of the energetic and geometric characteristics of the lithium hydroxide molecular models within the frameworks of both semiempirical (the MNDO method) and ab initio (the STO-3G and 6-31G basises being used) approaches. The adsorption of water molecules has been shown to result in stabilizing small particles of the compound. The vibrational spectra of the LiOH microcrystallites have been also examined.
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| first_indexed | 2025-12-02T04:55:22Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-126354 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | XXXX-0106 |
| language | English |
| last_indexed | 2025-12-02T04:55:22Z |
| publishDate | 2002 |
| publisher | Інститут хімії поверхні ім. О.О. Чуйка НАН України |
| record_format | dspace |
| spelling | Grebenyuk, A.G. 2017-11-20T18:33:17Z 2017-11-20T18:33:17Z 2002 Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study / A.G. Grebenyuk // Поверхность. — 2002. — Вип. 7-8. — С. 82-88. — Бібліогр.: 14 назв. — англ. XXXX-0106 https://nasplib.isofts.kiev.ua/handle/123456789/126354 Quantum chemical calculations have been carried out of the energetic and geometric characteristics of the lithium hydroxide molecular models within the frameworks of both semiempirical (the MNDO method) and ab initio (the STO-3G and 6-31G basises being used) approaches. The adsorption of water molecules has been shown to result in stabilizing small particles of the compound. The vibrational spectra of the LiOH microcrystallites have been also examined. The author thanks Prof. M. W. Schmidt from the Iowa State University (Ames, Iowa, USA) who placed at his disposal a Fortran codes of the GAMESS program for ab initio quantum chemical calculations. en Інститут хімії поверхні ім. О.О. Чуйка НАН України Поверхность Surface properties of inorganic materials Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study Article published earlier |
| spellingShingle | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study Grebenyuk, A.G. Surface properties of inorganic materials |
| title | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| title_full | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| title_fullStr | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| title_full_unstemmed | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| title_short | Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| title_sort | stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| topic | Surface properties of inorganic materials |
| topic_facet | Surface properties of inorganic materials |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/126354 |
| work_keys_str_mv | AT grebenyukag stabilizingsmallparticlesoflithiumhydroxidewithadsorbedwatermoleculesaquantumchemicalstudy |