Ground-State Structures of Hydrated Calcium Ion Clusters From Comprehensive Genetic Algorithm Search

Ground-State Structures of Hydrated Calcium Ion Clusters From Comprehensive Genetic Algorithm Search

We searched the lowest-energy structures of hydrated calcium ion clusters Ca2+(H2O)n (n = 10–18) in the whole potential energy surface by the comprehensive genetic algorithm (CGA). The lowest-energy structures of Ca2+(H2O)10–12 clusters show that Ca2+ is always surrounded by six H2O molecules in the...

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Bibliographic Details
Main Authors: Ruili Shi, Zhi Zhao, Xiaoming Huang, Pengju Wang, Yan Su, Linwei Sai, Xiaoqing Liang, Haiyan Han, Jijun Zhao
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-06-01
Series:Frontiers in Chemistry
Subjects:
hydrated calcium ion cluster
genetic algorithm
hydrogen bond
coordination number
natural bond orbital
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.637750/full

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https://www.frontiersin.org/articles/10.3389/fchem.2021.637750/full

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