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Understanding the microsolvation of salts in molecular clusters
Author(s) -
Liu ChengWen,
Gao Yi Qin
Publication year - 2015
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/qua.24827
Subject(s) - solvation , chemistry , halide , density functional theory , computational chemistry , chemical physics , salt (chemistry) , ion , organic chemistry
The solvation of salts in water and salt–water interactions are important for understanding a large variety of chemical, biological, and atmospheric processes. In this perspective, we summarize our recent studies on the theoretical modeling of salt–water clusters. In these studies, the integrated tempering sampling method was used for structure search and density functional theory was used to optimize the low‐energy configurations. The microsolvation mechanisms of three alkali–halide ion pairs in clusters are discussed. We also discuss the implications of these studies to our understanding of corresponding bulk solutions. © 2014 Wiley Periodicals, Inc.