中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Force reversed method for locating transition states

文献类型:期刊论文

作者Sun, Keju1,2; Zhao, Yonghui1,2; Su, Hai-Yan1,2; Li, Wei-Xue1,2
刊名theoretical chemistry accounts
出版日期2012-02-01
卷号131期号:2页码:11181
关键词Potential energy surface Force reversed method Locating transition states
产权排序1,1
通讯作者李微雪
英文摘要to identify the transition state accurately and efficiently on a high-dimensional potential energy surface is one of the most important topics in kinetic studies on chemical reactions. we present here an algorithm to search the transition state by so-called force reversed method, which only requires a rough reaction direction instead of knowing the initial state and final state. compared to the nudged elastic band method and the dimer method that require multiple images, the present algorithm with only single image required saves significantly the computational cost. the algorithm was implemented in the first-principle periodic total energy calculation package and applied successfully to several prototype surface processes such as the adsorbate diffusion and dissociation on metal surfaces. the results indicate that the force reversed method is efficient, robust to identify the transition state of various surface processes.
WOS标题词science & technology ; physical sciences
学科主题物理化学
类目[WOS]chemistry, physical
研究领域[WOS]chemistry
关键词[WOS]potential-energy surfaces ; finding saddle-points ; augmented-wave method ; gradient ; oxidation ; cu(111) ; descent ; path ; co
收录类别SCI
语种英语
WOS记录号WOS:000302296000014
公开日期2013-10-11
源URL[http://159.226.238.44/handle/321008/118295]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
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GB/T 7714
Sun, Keju,Zhao, Yonghui,Su, Hai-Yan,et al. Force reversed method for locating transition states[J]. theoretical chemistry accounts,2012,131(2):11181.
APA Sun, Keju,Zhao, Yonghui,Su, Hai-Yan,&Li, Wei-Xue.(2012).Force reversed method for locating transition states.theoretical chemistry accounts,131(2),11181.
MLA Sun, Keju,et al."Force reversed method for locating transition states".theoretical chemistry accounts 131.2(2012):11181.

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来源:大连化学物理研究所

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