Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-03-02 DOI:10.1007/s11224-024-02303-7

Zhimei Tian, Qianqian Liu, Guotai Ma, Chongfu Song, Junxian Zhao

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Abstract

In this paper, the structures and properties of (HF)_nH₂O (n = 1–9) clusters are studied by the combination of genetic algorithm (GA) and density functional theory(GDF) method. The structures are optimized at B3LYP/6–311++G(d,p) level. The refined energies are computed at CCSD(t)/aug-cc-pVDZ level. Infrared spectrum analysis, charge analysis, orbital analysis, and stability analysis are performed on the most stable configurations of each size. Lower-lying structures are obtained for (HF)_nH₂O (n = 5,6) clusters. (HF)₇H₂O cluster has special ability based on stability analysis. NCI analysis is conducted on the global optimal structure of all size clusters, and it is found that there are obvious hydrogen bonds in the clusters. Hydrogen bonding is an important factor in stabilizing (HF)_nH₂O (n = 1–9) composite clusters. The studied clusters can be divided into two categories: non-ionic clusters (HF)_nH₂O (n = 1–5) and ionic clusters (n = 6–9).

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关于 (HF)nH2O (n = 1-9) 复合团簇结构和性质的理论研究

摘要本文采用遗传算法（GA）和密度泛函理论（GDF）相结合的方法，研究了(HF)nH2O（n = 1-9）团簇的结构和性质。结构在 B3LYP/6-311++G(d,p) 水平上进行了优化。在 CCSD(t)/aug-cc-pVDZ 水平上计算了精制能量。对每种尺寸的最稳定构型进行了红外光谱分析、电荷分析、轨道分析和稳定性分析。(HF)nH2O （n = 5,6）团簇获得了低层结构。根据稳定性分析，(HF)7H2O 团簇具有特殊能力。对所有尺寸团簇的全局最优结构进行了 NCI 分析，发现团簇中存在明显的氢键。氢键是稳定 (HF)nH2O (n = 1-9) 复合簇的重要因素。所研究的团簇可分为两类：非离子团簇 (HF)nH2O (n = 1-5) 和离子团簇 (n = 6-9)。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.