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RRKM Calculations on the Reaction Channels of N(4S)+CH2X(X=F,Cl)
Li Jiang,Zhou Xiaoguo,Pei Linsen,Chen Congxiang,Yu Shuqin*,Ma Xingxiao
Author NameAffiliationE-mail
Li Jiang Laboratory of Bond-selective ChemistryChinese Academy of ScienceDepartment of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Zhou Xiaoguo Laboratory of Bond-selective ChemistryChinese Academy of ScienceDepartment of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Pei Linsen Laboratory of Bond-selective ChemistryChinese Academy of ScienceDepartment of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Chen Congxiang Laboratory of Bond-selective ChemistryChinese Academy of ScienceDepartment of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Yu Shuqin* Laboratory of Bond-selective ChemistryChinese Academy of ScienceDepartment of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026 sqyu@ustc.edu.cn  
Ma Xingxiao 中国科学院选键化学实验室,中国科学技术大学化学物理系,合肥,230026  
Abstract:
The microsopic rate constants of N(4S)CH2X(X=F,Cl)reaction have been calculated by RRKM theory . The barrierless dissociation was handled with the loosing transition state model. The results reveal that when activated internal energy is low(280.29 kJ/mol),the major products of N(4S)+CH2F reaction are NCHF+H and H2CN+F,with corresponding branching fraction of 59.2% and 37.4%,respectively . On the other hand,when internal energy is 267.78 kJ / mol,the major products H2CN+Cl give a 90.3% yield of the N(4S)+CH2Cl reaction. When the internal energy is ultra high(500.00 kJ / mol),the main reaction channel is still NCHF+H pathway for the N(4S)+CH2F reaction,while it changes into NCHCl + H for the reaction of N(4S)+CH2Cl,which gives a 51.5% yield,the proportion of H2CN+Cl is reduced to 40.4% .
Key words:  RRKM theory,Nitrogen atom,Halogenated methyl radical,Microsopic rate constant
FundProject:国家重点基础研究基金(G1999075304)和高等学校博士学科点专项科研基金(1999035828) 资助项目.
RRKM理论研究N(4S)+CH2X(X=F,Cl)的反应通道
李江,周晓国,裴林森,陈从香,俞书勤*,马兴孝
摘要:
采用RRKM理论和疏松过渡态模型计算了N(4S)+CH2X(X=F,Cl)反应的微正则速率常数和通道分支比.计算结果表明,在较低的内能下(E=280.29 kJ/mol), N(4S)+CH2F的主要产物为NCHF+H,占总产物的59.2%,次要产物为H2CN+F,占37.4%.而N(4S)+CH2Cl反应在E=267.78 kJ/mol时,主要产物是H2CN+Cl,占90.3%, NCHCl+H只占9.0%.在内能较高的时候(取E=500.00 kJ/mol), N(4S)+CH2F的主要通道并未变化,
关键词:  
DOI:10.1088/1674-0068/15/3/224-228
分类号: