【摘 要】
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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 chann
【出 处】
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Chinese Chemical Letters
论文部分内容阅读
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.
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. Thus, the two pathways should be main reaction channels in experiments.
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