中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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

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