应用多中心分区方法构建H<sub>3</sub>分子反应势能面

引用本文: 戴伟, 陈柳杨, 郑利敏, 杨明晖. 应用多中心分区方法构建H₃分子反应势能面[J]. 物理化学学报, 2015, 31(11): 2077-2082. doi: 10.3866/PKU.WHXB201509143 shu

Citation: DAI Wei, CHEN Liu-Yang, ZHENG Li-Min, YANG Ming-Hui. Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H₃[J]. Acta Physico-Chimica Sinica, 2015, 31(11): 2077-2082. doi: 10.3866/PKU.WHXB201509143 shu

应用多中心分区方法构建H₃分子反应势能面

戴伟 ^1,2, ,
陈柳杨 ^2, ,
郑利敏 ^2, ,
杨明晖 ^{2,
,}

1.
1 湖北第二师范学院物理与机电工程学院, 武汉 430205;
2.
2 中国科学院武汉物理与数学研究所, 武汉 430071

通讯作者: 杨明晖

基金项目:
国家留学基金委项目(201408420174) (201408420174)

湖北省教育厅科学技术项目(Q20133005) (Q20133005)

湖北省自然科学基金(2014CFB428, 2015CFB502)资助 (2014CFB428, 2015CFB502)

摘要: 势能面在分子反应动力学的研究中起着非常重要的作用. 本文提出了一种新的势能面构建方法——多中心分区法. 通过比较London-Eyring-Polanyi-Sato (LEPS)势能、多体展开势能、置换对称不变多项式三种方法, 确定了H₃分子的最佳势能函数表达形式, 并应用准经典轨线方法分析了势能面的合理性, 结果表明置换对称不变多项式能很好地描述H₃分子的势能面特征. 结合置换对称不变多项式和本文提出的多中心分区方法,可以有效改善H₃分子势能面的精度并可能推广到高维反应势能面.

关键词:

English

Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H₃

1.
1 School of Physics and Mechanical & Electrical Engineering, Hubei University of Education, Wuhan 430205, P. R. China;
2.
2 Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, P. R. China

Corresponding author: 杨明晖

Received Date: 06 July 2015
Fund Project:
国家留学基金委项目(201408420174)

湖北省教育厅科学技术项目(Q20133005)

湖北省自然科学基金(2014CFB428, 2015CFB502)资助

Abstract: The potential energy surface plays an important role in studying molecular reaction dynamics. In this work, a new method, namely the “multi-center partition” method, is proposed to construct the potential energy surface of H₃. The optimized function is first determined by comparing the London-Eyring-Polanyi-Sato (LEPS) potential, the many-body expansion potential, and the permutation-invariant polynomial potential. This comparison shows that the permutation-invariant polynomial fitting proposed by Bowman is the most efficient method for describing the topology of the H₃ system. The quasi-classical trajectory method is used to analyze the rationality of those potential energy surfaces. By combining the multi-center partition method with the permutation-invariant polynomial method, the accuracy of the H₃ molecular potential energy surface is greatly improved and could possibly be used in the fitting of potential energy surfaces in other systems.

Key words:

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应用多中心分区方法构建H₃分子反应势能面

通讯作者: 杨明晖

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Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H₃

Corresponding author: 杨明晖

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