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采用密度泛函理论B3LYP方法研究了硫化钇离子YS+(1Σ+,3Φ)与硫转移试剂COS在气相中的反应:YS++COS→YS+2+CO. 在单重基态和三重激发态势能面上都找到了四条反应通道. 但是除一条反应通道之外,其它的反应机理和几何结构变化趋势在不同的势能面上有很大不同. 实验中生成YS+2所表现出的吸热特征来自于在基态反应中的三条通道(A, B和C), 其活化势垒分别为28.3、140.5和120.2 kJ·mol-1. 计算结果表明硫转移反应没有双态反应活性, 因此产物YS+2在低能量区的放热特征是由于基态反应物中还混有残留的激发态YS+.
The reaction of yttrium sulfide YS + (1Σ +, 3Φ) with sulfur transfer reagent COS in the gas phase was studied by using density functional theory (B3LYP) method: YS ++ COS → YS + 2 + CO. In the singlet and triplet excited potential energy surfaces But all except for one reaction channel, the other reaction mechanism and geometrical structure of the trend in the different potential energy of the surface is very different .Experiments generated YS +2 showed endothermic characteristics from The activation barriers for the three channels (A, B and C) in the ground state reaction are 28.3, 140.5 and 120.2 kJ · mol -1, respectively. The calculated results show that the sulfur transfer reaction does not have a bimodal reactivity and thus the product YS + 2 The exothermic character in the low energy region is due to the residual excited state YS + also mixed in the ground state reactants.