Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface

	Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface
	Wang, Chun-rui ; Zhang, Dong H.1
刊名	chinese journal of chemical physics
	2012-04-01
卷号	25 期号:2 页码:186-190
关键词	Hierarchical construction scheme Accuracy of potential energy surface Three-dimensional cubic spline
ISSN号	1674-0068
通讯作者	张东辉
产权排序	1,1
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.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	dynamics calculations ; h-3 ; resonance
收录类别	SCI
语种	英语
WOS记录号	WOS:000304381000010
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/118167]
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 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
推荐引用方式 GB/T 7714	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.
APA	Wang, Chun-rui,&Zhang, Dong H..(2012).Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface.chinese journal of chemical physics,25(2),186-190.
MLA	Wang, Chun-rui,et al."Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface".chinese journal of chemical physics 25.2(2012):186-190.