SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H-2 + NH2 -> H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE
文献类型：期刊论文
| 作者 | Yang, Yang1; Liu, Rui1; Wan, Renzhuo1,2; Yang, Minghui1 |
| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2013-09-01 |
| 卷号 | 12期号:6 |
| 关键词 | Quantum dynamics H-2 + NH2 seven-dimensional interpolated potential energy surface rate constant |
| 英文摘要 | Initial-state-selected time-dependent wave packet dynamics studies have been performed for the H-2 + NH2 -> H + NH3 reaction with a seven-dimensional model on a new interpolated ab initio potential energy surface (PES). The PES is constructed using modified Shepard interpolation Scheme and contains 1967 data points with ab initio calculations carried out on UCCSD(T)/aug-cc-pVTZ level. In the seven-dimensional model, NH2 group keeps C-2 upsilon symmetry and two NH bonds are fixed at their equilibrium values. The total reaction probabilities are calculated when (1) the two reactants are initially at their ground states; (2) NH2 bending mode is excited, and (3) H-2 is on its first vibrational excited state. The integral cross sections are also reported for these initial states with centrifugal-sudden approximation. Thermal rate constants are calculated for the temperature range of 200-2000 K and compared with the previous calculated values and available experimental data. Good agreements between theory and experiments for the rate constants at intermediate temperature are achieved on this PES. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | POTENTIAL-ENERGY SURFACE ; VIBRATIONAL-EXCITATION ; PRODUCT POLARIZATIONS ; EXCHANGE-REACTIONS ; CHEMICAL-REACTIONS ; STEREODYNAMICS ; SCATTERING |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000324988900011 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/839]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance,Key Lab Magnet Resonan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Wuhan Text Univ, Sch Elect & Elect Engn, Wuhan 430200, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Yang,Liu, Rui,Wan, Renzhuo,et al. SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H-2 + NH2 -> H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2013,12(6). |
| APA | Yang, Yang,Liu, Rui,Wan, Renzhuo,&Yang, Minghui.(2013).SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H-2 + NH2 -> H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,12(6). |
| MLA | Yang, Yang,et al."SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H-2 + NH2 -> H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 12.6(2013). |
入库方式： OAI收割
来源：武汉物理与数学研究所
浏览0
下载0
收藏0
其他版本
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。