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题名: Direct ab initio dynamics studies of hydrogen abstraction reaction: Cl+CH3CN -> HCl+CH2CN
作者: Pei, KM;  Li, HY
关键词: ab initio calculations ;  hydrogen abstraction reaction ;  direct dynamic methods
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-05-31
DOI: 10.1016/j.theochem.2004.02.017
卷: 677, 期:1-3, 页:67-71
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 C1 + CH3CN --> HCl + CH2CN has been studied by direct dynamics method. The potential energy surface information has been obtained at the MP2/6-311 G(d,p) level of theory and the energies along the minimum energy path are improved by QCISD (T)/6-311 + G (d,p) calculations. The kinetic calculations of the reaction have been explored using the transition state theory (TST) methods with no tunneling, zero-curvature tunneling, and small-curvature tunneling (SCT) corrections over the temperature range of 200-2000 K. At the 298 K, the calculated TST/SCT rate constant is in excellent agreement with the experimental value. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: ION COMPOSITION MEASUREMENTS ;  POSITIVE-IONS ;  ACETONITRILE ;  STRATOSPHERE
语种: 英语
WOS记录号: WOS:000221420900011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139472
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, Anhui Inst Opt & Fine Mech, Lab Expt Spect, 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: Cl+CH3CN -> HCl+CH2CN[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,677(1-3):67-71.
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