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题名: Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN -> HF+CH2CN
作者: Pei, KM;  Li, HY
关键词: ab initio ;  hydrogen abstraction reaction ;  direct dynamics ;  rate constant
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-05-14
DOI: 10.1016/j.theochem.2004.03.006
卷: 676, 期:1-3, 页:105-108
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The hydrogen abstraction reaction F + CH3CN --> HF + CH2CN has been studied by direct dynamics method. The potential energy surface information is obtained at the MP2/6-311 + G (d,p) level of theory. Energies along the minimum energy path are improved by QCISD (T) calculations. The reaction thermal rate constants for the temperature range 200-2000 K are calculated by TST, TST/Wigner, TST/ZCT and TST/SCT methods. The results indicate that the energy barrier is thin and the tunnel effect is very important for the title reaction. Good agreement with experimental value is found for the rate constant at 300 K. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: ION COMPOSITION MEASUREMENTS ;  POSITIVE-IONS ;  STRATOSPHERE ;  ACETONITRILE
语种: 英语
WOS记录号: WOS:000221351100016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139602
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.Acad Sinica, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Pei, KM,Li, HY. Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN -> HF+CH2CN[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,676(1-3):105-108.
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