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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Energetics, Thermodynamics, and Hydrogen Bonding Diversity in Ammonium Halide Clusters
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Energetics, Thermodynamics, and Hydrogen Bonding Diversity in Ammonium Halide Clusters

机译：卤化铵簇中的能量学，热力学和氢键键合多样性

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Contributions from different intermolecular and interionic forces, as well as variations in bond energies, produce size-dependent variations in the structures of acid base molecular clusters. In this work the structures and interaction energetics of cluster particles with the nominal formulas (Nh(4)X)(n), X = (F, Cl, Br) are predicted using either "mag-walking" sawtooth simulated annealing Monte Carlo calculations or model building, followed by M06-2X or RI-MP2 geometry optimization and single-point energy calculations. Whereas the n = 1 clusters all exhibit a single hydrogen bond, small (NH4F)(n) particles (n = 2-5) exhibit three distinct types of hydrogen bonds as a function of size (traditional, ion-pair and proton-shared). However, (NH4Br)(n) and (NH4Cl)(n) particles (n = 2-13) all solely exhibit ion-pair hydrogen bonding, with even values of n exhibiting pronounced relative stability. The computed differential interaction energy of the bromide and chloride systems is generally near the bulk limit of the difference in their accepted lattice energies, despite the fact that their structures do not resemble the bulk crystal structures. Nanoparticle growth reactions are predicted to be thermodynamically spontaneous under standard conditions, with significant size and system dependencies. This work is designed to further our understanding of the nature of hydrogen bonding and other intermolecular forces, particularly within ionic nanocrystallites, as well as the thermodynamics of cluster formation.
机译：来自不同分子间和离子间力的贡献以及键能的变化会在酸碱分子簇的结构中产生尺寸依赖的变化。在这项工作中，使用“磁走”锯齿模拟退火蒙特卡洛计算来预测具有名义公式（Nh（4）X）（n），X =（F，Cl，Br）的团簇粒子的结构和相互作用能或模型构建，然后进行M06-2X或RI-MP2几何优化和单点能量计算。尽管n = 1个簇均显示单个氢键，但小的（NH4F）（n）颗粒（n = 2-5）随尺寸的变化显示三种不同类型的氢键（传统的，离子对和质子共享的） ）。但是，（NH4Br）（n）和（NH4Cl）（n）粒子（n = 2-13）都只显示离子对氢键，甚至n值也表现出明显的相对稳定性。尽管溴化物和氯化物的结构与本体晶体结构不同，但计算得出的溴化物和氯化物体系的微分相互作用能通常接近其可接受晶格能差的体积极限。纳米粒子生长反应预计在标准条件下是热力学自发的，具有显着的尺寸和系统依赖性。这项工作旨在加深我们对氢键和其他分子间力（尤其是离子纳米微晶内）以及团簇形成的热力学的理解。

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