高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (12): 2275-2283.doi: 10.7503/cjcu20160275

• 物理化学 • 上一篇    下一篇

氟化氢团簇(HF)n(n=2~8)拓扑性区别氢键构型的图论列举法和量子化学计算法研究

买合木提江·杰力1,2, 阿布来提·麦麦提3(), 阿里木江·艾拜都拉1, 买买提·吐尔逊1,2   

  1. 1. 喀什大学化学与环境科学学院, 2. 新疆特色药食用植物资源化学重点实验室,3. 物理与电气工程学院, 喀什 844006
  • 收稿日期:2016-04-25 出版日期:2016-12-10 发布日期:2016-11-15
  • 作者简介:联系人简介: 阿布来提·麦麦提, 男, 讲师, 主要从事计算物理方面的研究. E-mail:ablet238@aliyun.com
  • 基金资助:
    国家自然科学基金(批准号: 21363010)和喀什大学重点项目(批准号: 132457)资助

Investigation of Topology-distinct Stable Structures for Hydrogen Fluoride Clusters (HF)n(n=2—8) by the Methods of Graph Theoretical Enumerations and Quantum Chemical Calculations

MAHMUTJAN Jelil1,2, ABLAT Mamat3,*(), ALIMJAN Abaydulla1, MAMAT Tursun1,2   

  1. 1. College of Chemistry and Environmental Science, 2. Key Laboratory of Xinjiang Native Medicinal and Edible Plant Resources Chemistry,3. College of Physics and Electrical Engineering, Kashgar University, Kashgar 844006, China
  • Received:2016-04-25 Online:2016-12-10 Published:2016-11-15
  • Contact: ABLAT Mamat E-mail:ablet238@aliyun.com
  • Supported by:
    † Supported by the National Natural Science Foundation of China(No.21363010) and the Kashgar University Research Key Program Foundation, China(No.132457)

摘要:

利用提出的图论程序列举出氟化氢团簇(HF)n(n=2~8)所有可能存在的拓扑性区别氢键构型, 通过精密调查获得有可能存在的拓扑性区别构型, 发现了满足HF团簇稳定性的若干条件, 在这些条件的基础上编写FORTRAN程序和Python语言执行程序, 再用画图软件包GraphViz2.37自动画出对应的有向图或条件性有向图. 以对应的有向图作理论框架, 分别利用从头算法Moller-Plesset(MP2)二级微扰方法和密度泛函理论(DFT)方法B3LYP计算水平的 6-31G**(d,p)基组对氟化氢团簇(HF)n(n=3~7)所有拓扑性区别条件性有向图对应的初始结构进行结构优化并作振动频率分析, 获得氟化氢团簇(HF)n(n=2~7)的最稳定构型, 发现了氟化氢团簇的五聚体(HF)5、 六聚体(HF)6和七聚体(HF)7等一些新的稳定结构.

关键词: 氟化氢团簇, 图论列举法, 氢键矩阵, 有向图, 拓扑性区别, 量子化学计算

Abstract:

A graph theoretical procedure to generate all the possible topology-distinct structures for hydrogen fluoride(HF) clusters was presented and all the possible topology-distinct structures for hydrogen fluoride (HF)n(n=2—8) clusters were enumerated in this work. On the basis of the restrictions found, FORTRAN program was designed and executed by Python program, and the corresponding diagraphs or restrictive digraphs were drawn by means of free graph visualization software, GraphViz 2.38 for HF cluster (HF)n(n=2—8) . Within the theoretical framework of the corresponding digraphs or restrictive digraphs, all the topology-distinct local minima for (HF)n(n=3—7) were optimized and analyzed by means of ab initio method and density functional theory(DFT) method at the level of MP2/6-31G**(d,p) and B3LYP/6-31G**(d,p), respectively. The local minimum structures for (HF)n(n=3—7) are the same as those in the previous works. For HF pentamer, hexamer and heptamer, some new local minimum structures were obtained.

Key words: Hydrogen fluoride cluster, Graph theoretical enumeration, Hydrogen bond matrix, Digraph, Topology-distinct, Quantum chemical calculation

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