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学科主题: 物理化学
题名: Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface
作者: Wang, Chun-rui;  Zhang, Dong H.1
通讯作者: 张东辉
关键词: Hierarchical construction scheme ;  Accuracy of potential energy surface ;  Three-dimensional cubic spline
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-04-01
DOI: 10.1088/1674-0068/25/02/186-190
卷: 25, 期:2, 页:186-190
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The effects of low-level PUS on the overall accuracy of the final surface constructed by using hierarchical construction were investigated with the constructions of a number of global surfaces for the H3 system at UHF (UMP2, DFT-B3LYP, UCCSD(T))/vtz, and UCCSD(T)/avqz levels of theory. The total reaction probabilities for the H+H-2 reaction calculated on these surfaces revealed that the accuracy of UCCSD(T)/avqz surface is very close to the well-known BKMP2 surface, while the UCCSD(T)/vtz PES has a slightly higher barrier. In contrast, the low-level theories (UHF, UMP2, DFT-B3LYP) with vtz basis set can only provide a qualitative description of this simplest reaction despite the fact that they are widely used to study reactions in complex systems. On the other hand, although these theories are not accurate on describing the reaction, they can be used to provide the low-level PESs for hierarchical construction of the UCCSD(T)/avqz PES with the number of UCCSD(T)/avqz energies substantially reduced.
关键词[WOS]: DYNAMICS CALCULATIONS ;  H-3 ;  RESONANCE
语种: 英语
WOS记录号: WOS:000304381000010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118167
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Wang, Chun-rui,Zhang, Dong H.. Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2012,25(2):186-190.
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