DICP OpenIR
学科主题物理化学
Force reversed method for locating transition states
Sun, Keju1,2; Zhao, Yonghui1,2; Su, Hai-Yan1,2; Li, Wei-Xue1,2; Li WX(李微雪)
关键词Potential Energy Surface Force Reversed Method Locating Transition States
刊名THEORETICAL CHEMISTRY ACCOUNTS
2012-02-01
DOI10.1007/s00214-012-1118-x
131期:2页:11181
收录类别SCI
文章类型Article
部门归属5
项目归属507
产权排名1,1
WOS标题词Science & Technology ; Physical Sciences
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
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.
语种英语
WOS记录号WOS:000302296000014
引用统计
被引频次:27[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/118295
专题中国科学院大连化学物理研究所
通讯作者Li WX(李微雪)
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
推荐引用方式
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,&李微雪.(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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
2012bpJjTVYdCB.PDF(796KB) 开放获取--请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Sun, Keju]的文章
[Zhao, Yonghui]的文章
[Su, Hai-Yan]的文章
百度学术
百度学术中相似的文章
[Sun, Keju]的文章
[Zhao, Yonghui]的文章
[Su, Hai-Yan]的文章
必应学术
必应学术中相似的文章
[Sun, Keju]的文章
[Zhao, Yonghui]的文章
[Su, Hai-Yan]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。