氯化钡的水合过程：尺寸选择阴离子光电子能谱和BaCl2-水团簇的理论计算,The Journal of Chemical Physics

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氯化钡的水合过程：尺寸选择阴离子光电子能谱和BaCl2-水团簇的理论计算
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2020-10-01 , DOI: 10.1063/5.0021991
Zhi-You Wei _{1,

2} , Li-Jiang Yang ₃ , Hong-Guang Xu _{1,

2} , Umar Farooq _{1,

4} , Xi-Ling Xu _{1,

2} , Yi-Qin Gao _{3,

5} , Wei-Jun Zheng _{1,

2}

Affiliation

为了理解氯化钡的水合过程₂中，我们调查氯化钡₂（H ₂ O）_ñ^-使用大小选择的阴离子光电子能谱法和理论计算（N = 0-5）的簇。还通过理论计算研究了中性BaCl ₂（H ₂ O）_n簇直至n = 8的结构。发现在BaCl ₂（H ₂ O）_n-^{/ 0中}，Ba-Cl的距离随着团簇大小的增加非常缓慢。在这项研究中，水合过程无法在团簇尺寸范围（n = 0-8）中引起Ba-Cl键的断裂。在小BaCl _2中（H ₂ O）_n个簇，n≤5，Ba原子的配位数为n + 2；然而，在BaCl ₂（H ₂ O）_6-8团簇中，Ba原子与两个Cl原子和（n − 1）个水分子配位，其配位数为n +1。与以前研究的MgCl ₂（ ħ ₂ O）_ñ^-和CaCl ₂（H ₂ O）_ñ^-，负电荷转移到溶剂的行为还没有被观察到氯化钡₂（H ₂ O）_ñ^-，和氯化钡的过量电子₂（H₂ O）_ñ^-主要定位在钡原子，而对水分子。的Ba没有观察²⁺ -Cl ^-分离在目前的工作是与氯化钡的溶解度较低一致₂相比的MgCl ₂和CaCl ₂。考虑到饱和溶液中的BaCl ₂ / H ₂ O摩尔比，人们可能需要大约20–30 H ₂ O分子才能破坏BaCl _2中的第一个Ba–Cl键。

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Hydration processes of barium chloride: Size-selected anion photoelectron spectroscopy and theoretical calculations of BaCl2-water clusters

In order to understand the hydration processes of BaCl₂, we investigated BaCl₂(H₂O)_n⁻ (n = 0–5) clusters using size-selected anion photoelectron spectroscopy and theoretical calculations. The structures of neutral BaCl₂(H₂O)_n clusters up to n = 8 were also investigated by theoretical calculations. It is found that in BaCl₂(H₂O)_n^−/0, the Ba–Cl distances increase very slowly with the cluster size. The hydration process is not able to induce the breaking of a Ba–Cl bond in the cluster size range (n = 0–8) studied in this work. In small BaCl₂(H₂O)_n clusters with n ≤ 5, the Ba atom has a coordination number of n + 2; however, in BaCl₂(H₂O)_6–8 clusters, the Ba atom coordinates with two Cl atoms and (n − 1) water molecules, and it has a coordination number of n + 1. Unlike the previously studied MgCl₂(H₂O)_n⁻ and CaCl₂(H₂O)_n⁻, negative charge-transfer-to-solvent behavior has not been observed for BaCl₂(H₂O)_n⁻, and the excess electron of BaCl₂(H₂O)_n⁻ is mainly localized on the Ba atom rather on the water molecules. No observation of Ba²⁺–Cl⁻ separation in current work is consistent with the lower solubility of BaCl₂ compared to MgCl₂ and CaCl₂. Considering the BaCl₂/H₂O mole ratio in the saturated solution, one would expect that about 20–30 H₂O molecules are needed to break the first Ba–Cl bond in BaCl₂.

更新日期：2020-10-07

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