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Water cluster approach to study hydrogen‐bonded pattern in liquid water: Ab initio orientational defects in water hexamers and octamers
Author(s) -
Kryachko Eugene S.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<831::aid-qua30>3.0.co;2-1
Subject(s) - random hexamer , ab initio , chemistry , liquid water , cluster (spacecraft) , water cluster , basis set , ab initio quantum chemistry methods , crystallography , hydrogen bond , hydrogen , computational chemistry , chemical physics , molecule , thermodynamics , density functional theory , physics , organic chemistry , computer science , programming language
Fifteen different structures of the water hexamer found ab initio within the 6‐311G( d , p ) basis set in the interval of 1.75 kcal/mol 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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 831–853, 1998