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Hydrogen‐Bond Networks in Water Clusters (H 2 O) 20 : An Exhaustive Quantum‐Chemical Analysis
Author(s) -
Tokmachev Andrei M.,
Tchougréeff Andrei L.,
Dronskowski Richard
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900770
Subject(s) - dodecahedron , hydrogen bond , cooperativity , chemistry , chemical bond , quantum chemical , chemical physics , angstrom , bond length , crystallography , quantum chemistry , hydrogen , molecule , computational chemistry , crystal structure , supramolecular chemistry , biochemistry , organic chemistry
Water aggregates allow for numerous configurations due to different distributions of hydrogen bonds. The total number of possible hydrogen‐bond networks is very large even for medium‐sized systems. We demonstrate that targeted ultra‐fast methods of quantum chemistry make an exhaustive analysis of all configurations possible. The cage of (H 2 O) 20 in the form of the pentagonal dodecahedron is a common motif in water structures. We calculated the spatial and electronic structure of all hydrogen‐bond configurations for three systems: idealized cage (H 2 O) 20 and defect cages with one or two hydrogen bonds broken. More than 3 million configurations studied provide unique data on the structure and properties of water clusters. We performed a thorough analysis of the results with the emphasis on the cooperativity in water systems and the structure‐property relations.