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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydration of barium monohydroxide in (H_2O)_(1-3) clusters: Theory and experiment
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Hydration of barium monohydroxide in (H_2O)_(1-3) clusters: Theory and experiment

机译：（H_2O）_（1-3）团簇中氢氧化钡的水合：理论与实验

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摘要

The ionization energies (IE_e's) of small BaOH(H _2O)_m clusters (m = 1-3), as generated in a laser vaporization-supersonic expansion source have been determined by laser photoionization experiments over the 3.65-4.55 eV energy range. Complementary ab initio studies show that the IEe's are in good agreement with computed adiabatic ionization energies and that BaOH(H_2O)_m structures with a direct coordination of the Ba atom to water molecules are favored over those that are characterized by H-bonded networks involving H_2O molecules and the OH group of BaOH. Additional calculations have been performed on the hydration energies for the most stable isomers of the relevant BaOH(H_2O)1-3 clusters. A comparison is made between the closed-shell title system and the results of related theoretical studies on the open-shell alkali monohydroxides, which allows for an interpretation of the opposite trends that are found in the cluster size dependence of the vertical ionization energies for both series of systems, and highlights the role of the BaOH unpaired electron in its ionization process. Altogether, the present evidence suggests for the initial steps of the BaOH hydration process to be dominated by electrostatic and polarization interactions between the Ba~+ and OH- ion cores, which become both increasingly solvated upon sequential addition of water molecules.
机译：在3.65-4.55eV能量范围内，通过激光电离实验确定了在激光汽化-超音速膨胀源中产生的小BaOH（H _2O）_m团簇（m = 1-3）的电离能（IE_e）。补充的从头算研究表明，IEe与计算的绝热电离能高度吻合，并且BaOH（H_2O）_m结构与Ba原子与水分子具有直接配位关系，比那些具有涉及H_2O的H键网络特征的结构更受青睐分子和BaOH的OH基。已对相关BaOH（H_2O）1-3团簇的最稳定异构体的水合能进行了额外的计算。在闭壳标题系统和有关开壳碱金属一氢氧化物的相关理论研究结果之间进行了比较，从而可以解释在垂直电离能的簇尺寸相关性中发现的相反趋势系列系统，并强调了BaOH未配对电子在其电离过程中的作用。总而言之，目前的证据表明，BaOH水合过程的初始步骤主要由Ba +和OH-离子核之间的静电和极化相互作用所主导，而当离子顺序加入水分子时，Ba +和OH-离子核之间的相互作用逐渐被溶剂化。

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