Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis

被引：46

作者：

Tokmachev, Andrei M. ^{[1
]}

Tchougreeff, Andrei L. ^{[1
,2
]}

Dronskowski, Richard ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Anorgan Chem, JARA, D-52056 Aachen, Germany

[2] Moscow Ctr Continuous Math Educ, Poncelet Lab, Moscow 119002, Russia

来源：

CHEMPHYSCHEM | 2010年 / 11卷 / 02期

关键词：

clusters; cooperative effects; hydrogen bonds; linear-scaling method; water chemistry; STRICTLY LOCALIZED GEMINALS; FREE JET EXPANSION; AB-INITIO; SEMIEMPIRICAL METHODS; ELECTRONIC-STRUCTURE; MECHANICAL METHOD; HYDRATED PROTONS; GLOBAL MINIMA; ENERGY; OPTIMIZATION;

D O I：

10.1002/cphc.200900770

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 ultrafast methods of quantum chemistry make an exhaustive analysis of all configurations possible. The cage of (H2O)(20) in the form of the pentagonal clodecahedron is a common motif in water structures. We calculated the spatial and electronic structure of all hydrogen-bond configurations for three systems: idealized cage (H2O)(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.

引用

页码：384 / 388

页数：5

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