Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO
Zhou, Xiaoguo; Li, Jiang; Zhao, Xin; Tian, Yuan; Zhang, Liming; Chen, Yang; Chen, Congxiang; Yu, Shuqin; Ma, Xingxiao; Zhou Xiaoguo; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Li Jiang; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Zhao Xin; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Tian Yuan; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Zhang Liming; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Chen Yang; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Chen Congxiang; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Yu Shuqin; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China; Ma Xingxiao; Open Laboratory of Bond-selecti.italv;e Chemistry, Department of Chemical Physics, Uni.italv;ersity of Science and Technology of China
Журнал:
Physical Chemistry Chemical Physics
Дата:
2001
Аннотация:
The probable reaction mechanism for the reaction of methyl and chlorine monoxide radicals has been studied using the G2MP2 method. Among the six possible pathways, the present calculations show that production of methoxyl radical and chlorine atom, and formaldehyde and hydrogen chloride are the two most significant, and their reaction barriers are very close in energy. Simple RRKM calculations have been performed to compare these two main channels in detail. On the basis of detailed comparison with the experimental results, the present theoretical results are generally considered to be good.
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