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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| Date: | 1998 |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
1998
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/118939 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |