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题名: Quasiclassical calculation of the chemical reaction Sr plus HF
作者: Cai, MQ;  Zhang, L;  Tang, BY;  Chen, MD;  Yang, GW;  Han, KL
刊名: CHEMICAL PHYSICS
发表日期: 2000-05-01
卷: 255, 期:2-3, 页:283-289
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The quasiclassical trajectory method based on the extended London-Eyring-Polanyi-Sato potential energy surface has been used to investigate the effect of reagent vibrational excitation, translational excitation and rotational excitation on the endothermic reaction Sr + HF(nu, j) --> SrF(nu') + H, Delta H = 6.4 +/- 1.6 kcal/mol. The calculated results show that the SrF vibrational distributions are quite similar irrespective of whether the reagent energy is in translation or in vibration. The relative cross-section increases with collision energy to about 11.5 kcal/mol and then levels off. The calculated product internal state distributions show that for each initial HF rotational level (nu = 1, j = 1, 2, and 3), a nearly statistical distribution of product vibration energy is obtained and the vibrational distribution peak at nu = 0, decreasing monotonically thereafter, while increasing the initial rotational state of HF increases the population of the higher vibration states of SrF product. The calculated results are in good agreement with experimental results. Moreover, the dynamics on the reaction has been discussed. (C) 2000 Published by Elsevier Science B.V. All rights reserved.
关键词[WOS]: LASER-INDUCED FLUORESCENCE ;  REACTION DYNAMICS ;  VIBRATIONAL-EXCITATION ;  ROTATIONAL ALIGNMENT ;  REAGENT TRANSLATION ;  CA ;  BA ;  ENERGY ;  HCL
语种: 英语
WOS记录号: WOS:000087098900013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138786
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, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China

Recommended Citation:
Cai, MQ,Zhang, L,Tang, BY,et al. Quasiclassical calculation of the chemical reaction Sr plus HF[J]. CHEMICAL PHYSICS,2000,255(2-3):283-289.
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