Microsolvation of small cations and anions

被引：31

作者：

Hadad, Cacier ^{[1
]}

Florez, Elizabeth ^{[2
]}

Acelas, Nancy ^{[2
]}

Merino, Gabriel ^{[3
]}

Restrepo, Albeiro ^{[1
]}

机构：

[1] Univ Antioquia UdeA, Inst Quim, Calle 70 52-21, Medellin, Antioquia, Colombia

[2] Univ Medellin, Fac Ciencias Bas, Grp Mat Con Impacto Mat&mpac, Medellin, Colombia

[3] Ctr Invest & Estud Avanzados, Unidad Merida, Dept Fis Aplicada, Merida, Yucatan, Mexico

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2019年 / 119卷 / 02期

关键词：

hydrogen bonds; microsolvation; nature of bonding; small cations and anions; stochastic optimization; weak interactions; WATER; LITHIUM; SEARCH;

D O I：

10.1002/qua.25766

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：

Recent advances in the theoretical treatment of microsolvation of small ions, a problem with practical implications in chemistry, physics, and biology, are exposed. In particular, we discuss sound stochastic approaches to sample complex energy landscapes and delve into the nature of bonding interactions that dictate both structural and energetical preferences. An in-depth analysis of the effect of formal charges in the surrounding network of solvent to solvent hydrogen bonds is also presented. The problem, as expected, is more complicated than simple definitions may forecast.

引用

页数：4

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