✦ LIBER ✦
Water cluster approach to study hydrogen-bonded pattern in liquid water: Ab initio orientational defects in water hexamers and octamers
✍ Scribed by Eugene S. Kryachko
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 695 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Fifteen different structures of the water hexamer found ab initio within
Ž
. the 6-311G d, p basis set in the interval of 1.75 kcalrmol above the global minimum represent an unprecedented 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 of an orientational defect type and elaborates their properties.