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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| Veröffentlicht in: | Поверхность |
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| Datum: | 2002 |
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| Format: | Artikel |
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Інститут хімії поверхні ім. О.О. Чуйка НАН України
2002
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| Zitieren: | 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. |
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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 |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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DSpace DC |
| title |
Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| spellingShingle |
Stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study Grebenyuk, A.G. Surface properties of inorganic materials |
| title_short |
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_sort |
stabilizing small particles of lithium hydroxide with adsorbed water molecules: a quantum chemical study |
| author |
Grebenyuk, A.G. |
| author_facet |
Grebenyuk, A.G. |
| topic |
Surface properties of inorganic materials |
| topic_facet |
Surface properties of inorganic materials |
| publishDate |
2002 |
| language |
English |
| container_title |
Поверхность |
| publisher |
Інститут хімії поверхні ім. О.О. Чуйка НАН України |
| format |
Article |
| 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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| issn |
XXXX-0106 |
| url |
https://nasplib.isofts.kiev.ua/handle/123456789/126354 |
| 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. |
| work_keys_str_mv |
AT grebenyukag stabilizingsmallparticlesoflithiumhydroxidewithadsorbedwatermoleculesaquantumchemicalstudy |
| first_indexed |
2025-12-02T04:55:22Z |
| last_indexed |
2025-12-02T04:55:22Z |
| _version_ |
1850861590707961856 |