{"title":"关于 (HF)nH2O (n = 1-9) 复合团簇结构和性质的理论研究","authors":"Zhimei Tian, Qianqian Liu, Guotai Ma, Chongfu Song, Junxian Zhao","doi":"10.1007/s11224-024-02303-7","DOIUrl":null,"url":null,"abstract":"<div><p>In this paper, the structures and properties of (HF)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 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)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 5,6) clusters. (HF)<sub>7</sub>H<sub>2</sub>O 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)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 1–9) composite clusters. The studied clusters can be divided into two categories: non-ionic clusters (HF)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 1–5) and ionic clusters (<i>n</i> = 6–9).</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1551 - 1561"},"PeriodicalIF":2.1000,"publicationDate":"2024-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters\",\"authors\":\"Zhimei Tian, Qianqian Liu, Guotai Ma, Chongfu Song, Junxian Zhao\",\"doi\":\"10.1007/s11224-024-02303-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this paper, the structures and properties of (HF)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 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)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 5,6) clusters. (HF)<sub>7</sub>H<sub>2</sub>O 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)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 1–9) composite clusters. The studied clusters can be divided into two categories: non-ionic clusters (HF)<sub><i>n</i></sub>H<sub>2</sub>O (<i>n</i> = 1–5) and ionic clusters (<i>n</i> = 6–9).</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":\"35 5\",\"pages\":\"1551 - 1561\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-03-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11224-024-02303-7\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02303-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters
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).
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.
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