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...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.展开更多
基金This work is supported by the National Natural Science Foundation of China (No. 20171015 20171016)+1 种基金 the Natural Science Foundation of Heilongjiang Province (No. E00-16) and the Science Foundation for Excellent Youth of Heilongjiang University (2002
文摘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.
