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Two Lower-barrier Channels in the Reaction of HF with HOBO

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【Author】 Hai Tao YU1,2, Yu Juan CHI1, Hong Gang FU1,2*, Xu Ri HUANG2, Ze Sheng LI 2, Jia Zhong SUN2 1 College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080 2 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023

【Abstract】 Two possible lower barrier reaction pathways in the reaction HF+HOBOH2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are located, and thus, they are multi-step channels, which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore, the two pathways should be main reaction channels in experiments.

【关键词】 ab initio； reaction channel； HOBO； FBO.；
【Key words】 ab initio； reaction channel； HOBO； FBO.；
【基金】 This work is supported by the National Natural Science Foundation of China (No. 20171015; 20171016); the Natural Science Foundation of Heilongjiang Province (No. E00-16); and the Science Foundation for Excellent Youth of Heilongjiang University (2002
  • 【文献出处】 Chinese Chemical Letters ,中国化学快报(英文版) , 编辑部邮箱 ,2003年01期
  • 【分类号】O643.1
  • 【下载频次】14
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