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

作　　者：Hai Tao YU Xu Ri HUANG 等 

机构地区：[1]CollegeofChemistryandChemicalEngineering,HeilongjiangUniversity,Harbin150080 [2]StateKeyLaboratoryofTheoreticalandCOmputationalChemistry,InstituteofTheorcticalChemistry,JilinUniversity

出　　处：《Chinese Chemical Letters》2003年第1期76-78,共3页中国化学快报（英文版）

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

摘　　要：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. Therefore, the two pathways should be main reaction channels in experiments.

关 键 词：ab initio reaction channel HOBO FBO. 

分 类 号：O643.1[理学—物理化学] O641.[理学—化学]