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

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: YANG Ming-Hui,
Received Date: 6 July 2015
Available Online: 14 September 2015
Fund Project: 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)

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.
- Potential energy surface fitting,
- Quasi-classical trajectory method,
- Multi-center partition
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Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H3

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通讯作者: 陈斌, bchen63@163.com

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