从头算法研究HEDP中质子传导机理

发布时间：2018-03-05 08:41

  本文选题：从头算法　切入点：氢键　出处：《材料科学与工程学报》2017年04期 　论文类型：期刊论文

【摘要】：采用软件Hperchem中的从头算法研究HEDP(羟基亚乙基二膦酸)中质子的传递过程。本文选用了STO-3G、3-21G、6-31G、6-31G*、6-31G**为基组来优化HEDP的分子结构,实验结果表明6-31G为最优基组。利用该最优基组优化结构,得到HEDP单重态稳定结构。通过H+与磷酸中P=O、P-O、P-O缔合得到HEDP的双重态稳定结构。分析H~+与上述三种环境中氧原子的结合能,结果表明H+与C-O中氧原子结合时,分子中多个氢原子处于被激活状态,具有较高能量,容易脱离体系形成H~+,这个过程有利于质子的传递。
[Abstract]:The ab initio algorithm in software Hperchem is used to study the proton transport process in HEDP. in this paper, the molecular structure of HEDP is optimized by using STO-3Gn3-21Gn3-21Gn6-31GGna-6-31GG * as the base set. The experimental results show that 6-31G is the optimal base set, and the optimized structure is obtained by using this optimal group. The double state stable structure of HEDP is obtained by associating H with PnOOP-OOP-O in phosphoric acid. The binding energy of H ~ with oxygen atoms in the above three environments is analyzed. The results show that the binding energy of H to oxygen atoms in C-O is obtained. A number of hydrogen atoms in the molecule are activated and have high energy and are easily separated from the system to form H ~, which is beneficial to the proton transport.
【作者单位】： 武汉理工大学材料科学与工程学院;
【基金】：国家自然科学基金资助项目(21076167);国家自然科学基金资助项目(21276202)
【分类号】：O56
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本文编号：1569526