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Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters
  • ISSN号：1674-0068
  • 期刊名称：《化学物理学报》
  • 时间：0
  • 分类：O562.1[理学—原子与分子物理;理学—物理] TQ174.4[化学工程—陶瓷工业;化学工程—硅酸盐工业]
  • 作者机构：[1]Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China, [2]Graduate University of the Chinese Academy of Sciences, Beijing 200049, China
  • 相关基金：VI. ACKNOWLEDGEMENTS This work was supported by the Hundred Talents fund of The Chinese Academy of Sciences, the National Natural Science Foundation of China （No.20703048, No.20803083, and No.20933008）, the Center for Molecular Science Foundation of Institute of Chemistry, Chinese Academy of Sciences （No.CMS-CX200803）, and the National Basic Research Programs of China （No.2006CB932100 and No.2006CB806200）.
作者： Xiao-nan Wu[1,2], Yan-xia Zhao[1,2], Sheng-gui He[1], Xun-lei Ding[1]
关键词： 锆氧化物, 离子团簇, 氢原子, 乙烯, 化学计量, 反应通道, 抽象, 实验, Time-of-flight mass spectrometer, Zirconium oxide clusters, Fast flow reactor, Density functional theory, Rice-Ramsberger-Kassel-Marcus theory
中文摘要：

有乙烯(C2H4 ) 的 cationic 锆氧化物簇(ZrxOy+) 的反应被使用结合的一个 time-of-flight 团分光计调查激光 ablation/supersonic 扩大簇来源。一些氢包含产品(ZrO2 )xH+(x = 14 ) 在反应以后被观察。功能的理论计算显示的密度除了普通的氧转移反应隧道，氢抽象隧道能也发生在(ZrO2 ) x++C2H4，它支持观察到(ZrO2 )xH+ 可能由于(ZrO2 ) x++C2H4 (ZrO2 ) xH++C2H3。不同反应隧道的率常数被 Rice-Ramsberger-Kassel-Marcus 理论也计算。

英文摘要：

The reactions of cationic zirconium oxide clusters （ZrxOy^＋） with ethylene （C2H4） were investigated by using a time-of-flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source. Some hydrogen containing products （ZrO2）xH^＋（x=-1-4） were observed after the reaction. The density functional theory calculations indicate that apart from the common oxygen transfer reaction channel, the hydrogen abstraction channel can also occur in （ZrO2）x^＋＋C2H4, which supports that the observed （ZrO2）xH^＋ may be due to （ZrO2）x^＋＋C2H4→（ZrO2）xH^＋＋C2H3. The rate constants of different reaction channels were also calculated by Rice-Rarnsberger-Kassel-Marcus theory.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4282