【摘 要】
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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 ch
【机 构】
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College of Chcmistry and Chemical Engineering,State Key Laboratory of Thcoretical and Computational
论文部分内容阅读
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 loeated 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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