Ab initio water hexamers and octamers: tool to study hydrogen-bonded pattern in liquid water
Fourteen different structures of water hexamer found ab initio within a 6- 311G** basis set in the interval of 1.7 kcal/mol above the global minimum represent an unprecedently wide range of conformational plasticity of liquid water. The present work also provides the first ab initio demonstration...
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| Datum: | 1998 |
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| 1. Verfasser: | |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут фізики конденсованих систем НАН України
1998
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| Schriftenreihe: | Condensed Matter Physics |
| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/118939 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Ab initio water hexamers and octamers: tool to study hydrogen-bonded pattern in liquid water / E. Kryachko // Condensed Matter Physics. — 1998. — Т. 1, № 2(14). — С. 213-238. — Бібліогр.: 28 назв. — англ. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | Fourteen different structures of water hexamer found ab initio within a 6-
311G** basis set in the interval of 1.7 kcal/mol above the global minimum
represent an unprecedently wide range of conformational plasticity of liquid
water. The present work also provides the first ab initio demonstration of
the existence of pentacoordinated water clusters. |
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