Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (11): 2077-2082.doi: 10.3866/PKU.WHXB201509143

• THEORETICALAND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

Wei. DAI1,2,Liu-Yang. CHEN2,Li-Min. ZHENG2,Ming-Hui. YANG2()   

  1. 1 School of Physics and Mechanical & Electrical Engineering, Hubei University of Education, Wuhan 430205, P. R. China
    2 Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, P. R. China
  • Received:2015-07-06 Published:2015-11-13
  • Supported by:
    the China Scholarship Council(201408420174);Science and Technology Research Program of the EducationDepartment, Hubei Province, China(Q20133005);Natural Science Foundation of Hubei Province, China(2014CFB428, 2015CFB502)

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: Potential energy surface fitting, Quasi-classical trajectory method, Multi-center partition

MSC2000: 

  • O641.3