Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface
文献类型：期刊论文
| 作者 | Wang, Chun-rui; Zhang, Dong H.1 |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 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 |
| 产权排序 | 1,1 |
| 通讯作者 | 张东辉 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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