应用多中心分区方法构建H3分子反应势能面

doi:10.3866/PKU.WHXB201509143

物理化学学报 >> 2015, Vol. 31 >> Issue (11): 2077-2082.doi: 10.3866/PKU.WHXB201509143

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

收稿日期:2015-07-06 发布日期:2015-11-13
基金资助:
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)

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

Wei. DAI^1,²,Liu-Yang. CHEN²,Li-Min. ZHENG²,Ming-Hui. YANG²()

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)

摘要/Abstract

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: 势能面拟合, 准经典轨线法, 多中心分区

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

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

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

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB201509143

https://www.whxb.pku.edu.cn/CN/Y2015/V31/I11/2077

参考文献

1	Sun Z. F. ; Gao Z. ; Wu X. K. ; Tang G. Q. ; Zhou X. G. ; Liu S. L. Acta Phys. -Chim. Sin 2015, 31, 829.
1	孙中发; 高治; 吴向坤; 唐国强; 周晓国; 刘世林. 物理化学学报, 2015, 31, 829.
2	Li W. ; Qu J. Y. ; Zhao X. S. Acta Phys. -Chim. Sin 2003, 19 (8), 751.
2	李巍; 屈军艳; 赵新生. 物理化学学报, 2003, 19 (8), 751.
3	Le H. A. ; Frankcombe T. J. ; Collins M. A. J. Phys. Chem. A 2010, 114 (40), 10783.
4	Ramazani S. ; Frankcombe T. J. ; Andersson S. ; Collins M. A. J. Chem. Phys 2009, 130 (24), 244302.
5	Moyano G. E. ; Jones S. A. ; Collins M. A. J. Chem. Phys 2006, 124 (12), 124318.
6	Moyano G. E. ; Collins M. A. Theor. Chem. Acc 2005, 113 (4), 225.
7	Evenhuis C. R. ; Collins M. A. ; Lin X. ; Zhang O. H. Amer. Chem. Soc 2004, 227, 259.
8	Moyano G. E. ; Pearson D. ; Collins M. A. J. Chem. Phys 2004, 121 (24), 12396.
9	Castillo J. F. ; Aoiz F. J. ; Ba?ares L. ; Collins M. A. J. Phys. Chem. A 2004, 108 (32), 6611.
10	Moyano G. E. ; Collins M. A. J. Chem. Phys 2003, 119 (11), 5510.
11	Fuller R. O. ; Bettens R. P. A. ; Collins M. A. J. Chem. Phys 2001, 114 (24), 10711.
12	Song K. ; Collins M. A. Chem. Phys. Lett 2001, 335 (5), 481.
13	Collins M. A. ; Zhang D. H. J. Chem. Phys 1999, 111 (22), 9924.
14	Bettens R. P. A. ; Hansen T. A. ; Collins M. A. J. Chem. Phys 1999, 111 (14), 6322.
15	Jordan M. J. T. ; Collins M. A. J. Chem. Phys 1996, 104 (12), 4600.
16	Li H. ; Le R. R. J. J. Chem. Phys 2006, 125 (4), 044307.
17	Li A. Y. ; Xie D. Q. J. Chem. Phys 2010, 133 (14), 144306.
18	Wu T. ; Manthe U. J. Chem. Phys 2003, 119 (1), 14.
19	Ishida T. ; Schatz G. C. J. Chem. Phys 1997, 107 (9), 3558.
20	Takata T. ; Taketsugu T. ; Hirao K. ; Gordon M. S. J. Chem. Phys 1998, 109 (11), 4281.
21	Crespos C. ; Collins M. A. J. Chem. Phys 2004, 120 (5), 2392.
22	Wang M. ; Sun X. ; Bian W. ; Cai Z. J. Chem. Phys 2006, 124 (23), 234311.
23	Dawes R. ; Thompson D. L. ; Guo Y. ; Wagner A. F. ; Minkoff M. J. Chem. Phys 2007, 126 (18), 184108.
24	Corchado J. C. ; Bravo J. L. ; Espinosa-Garcia J. J. Chem. Phys 2009, 130 (18), 184314.
25	Varandas A. J. C. ; Brown F. B. ; Mead C. A. J. Chem. Phys 1987, 86, 6258.
26	Bowman J. M. ; Czako G. ; Fu B. Phys. Chem. Chem. Phys 2011, 13 (18), 8094.
27	Pukrittayakamee A. ; Malshe M. ; Hagan M. ; Raff L. M. ; Narulkar R. ; Bukkapatnum S. ; Komanduri R. J. Chem. Phys 2009, 130 (13), 134101.
28	Le H. M. ; Raff L. M. J. Phys. Chem. A 2010, 114 (1), 45.
29	Sumpter B. G. ; Noid D. W. Chem. Phys. Lett 1992, 192 (5), 455.
30	Blank T. B. ; Brown S. D. ; Calhoun A. W. ; Doren D. J. J. Chem. Phys 1995, 103 (10), 4129.
31	Connor J. N. L. Comput. Phys. Commun 1979, 17, 117.
32	Eyring H. ; Polanyi M. Phys. Chem. Abt. B 1931, 12 (279)
33	Sato S. J. Chem. Phys 1955, 23 (12), 2465.
34	Aguado A. ; Paniagua M. J. Chem. Phys 1992, 96 (2), 1265.

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应用多中心分区方法构建H₃分子反应势能面

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

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