Hydrogen-bond networks in water clusters (H2O)20: an exhaustive quantum-chemical analysis.
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.
Tokmachev
Andrei M
AM
JARA, Institut für Anorganische Chemie, RWTH Aachen, Landoltweg 1, 52056 Aachen, Germany. andrei.tokmachev@ac.rwth-aachen.de
Tchougréeff
Andrei L
AL
Dronskowski
Richard
R