| Two Lower-barrier Channels in the Reaction of HF with HOBO |
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| 引用本文： | Hai Tao YU Xu Ri HUANG 等. Two Lower-barrier Channels in the Reaction of HF with HOBO[J]. 中国化学快报, 2003, 14(1): 76-78 |
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| 作者姓名： | Hai Tao YU Xu Ri HUANG 等 |
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| 作者单位： | [1]CollegeofChemistryandChemicalEngineering,HeilongjiangUniversity,Harbin150080 [2]StateKeyLaboratoryofTheoreticalandCOmputationalChemistry,InstituteofTheorcticalChemistry,JilinUniversity |
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| 基金项目： | 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 |
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| 摘 要： | Two possible lower barrier reaction pathways in the reaction HF HOBO→H2O 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.
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| 关 键 词： | 氟化氢 HOBO FBO abinitio 反应通道 量子化学 氟硼氧化物 化学反应 反应机理 自由基 |
Two Lower-barrier Channels in the Reaction of HF with HOBO |
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| Hai Tao YU,Yu Juan CHI,Hong Gang FU,Xu Ri HUANG,Ze Sheng LI,Jia Zhong SUN. Two Lower-barrier Channels in the Reaction of HF with HOBO[J]. Chinese Chemical Letters, 2003, 14(1): 76-78 |
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| Authors: | Hai Tao YU Yu Juan CHI Hong Gang FU Xu Ri HUANG Ze Sheng LI Jia Zhong SUN |
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| 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. |
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| Keywords: | ab initio reaction channel HOBO FBO. |
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