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期刊论文
Theoretical study on the reaction of the 1Σ+ ground state of ScS+ with oxygen-transfer reagent: ScS+ +COS→ScO+ +CS2 in the gas phase
Chemical Physics Letters 368(2003)195-201，-0001，（）：
The reaction mechanisms of the 1Σ+ ground state of ScS+ with oxygen-transfer reagent: ScS+ +COS→ScO+ +CS2 in the gas phase has been studied by using ab initio methods. It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) located between them on the reaction potential surface. The first reaction step proceeding via TS1 is rate limiting and the activation barriers are 31.5 and 6.4 kcal/mol at MP4 (SDTQ)/6-31+G*//MP2/6-31+G* level plus ZPE, relative to the intermediate complex (a) and the reactants, respectively.
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