Ab initio water hexamers and octamers: tool to study hydrogen-bonded pattern in liquid water

• Published in: Condensed Matter Physics
• Date: 1998
• Main Author: Kryachko, E.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 1998
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/118939
• 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.

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...