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Microsolvation of Co− in water: Density functional theory calculations coupled with stochastic kicking method
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-09-11 , DOI: 10.1016/j.saa.2020.118935
Yi-Wei Fan , Huai-Qian Wang , Hui-Fang Li

The hydrated clusters CoH2On (n = 1–4) in gas phase are studied by density functional theory calculations (DFT) coupled with stochastic kicking method. The global minimum structure of CoH2On exhibits low-symmetry pattern since only one H atom of water molecules interact with Co ion and other ones associate with a network of hydrogen bonds. The Co ion prefers to locate at vertex site of the water molecular clusters in such way to reduce the repulsion with O atom. These results elucidate the formation of these low-lying isomers are determined by the delicate balance between ion-water and water-water interactions.



中文翻译:

的Co Microsolvation -在水:加上随机踢方法密度泛函理论计算

水合簇 有限公司H2Øñ-通过密度泛函理论计算(DFT)与随机踢法相结合,研究了气相(n = 1-4)。的全球最小结构有限公司H2Øñ-因为交互水分子的仅一个H原子表现出低的对称图案-离子和其他的关联与氢键的网络。所述-离子倾向于在以这样的方式的水分子簇的顶点部位来定位,以减少与氧原子的排斥力。这些结果阐明了这些低洼异构体的形成是由离子-水与水-水相互作用之间的微妙平衡决定的。

更新日期:2020-09-21
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