物理化学学报2012，Vol.28Issue(8)：1892-1898,7.DOI:10.3866/PKU.WHXB201205241
YS+(1Σ+,3φ)与COS气相反应YS++COS→YS2++CO的理论研究
Theoretical Study on Gas-Phase Reaction of YS+ (1Σ+, 3φ) with COS of YS++COS→YS2++CO
摘要
Abstract
The gas-phase reaction of YS+ (+Σ+,3φ) with an S-transfer reagent (COS),YS++COS→YS2++ CO,was studied using density functional theory at the B3LYP/6-311 + G* level.Four parallel reaction pathways were identified on both the ground- and excited-state surfaces.The mechanisms and the geometrical change trends on the different surfaces are quite different,except in the case of one reaction channel.The experimentally observed endothermic feature of the formation of YS2+ can be attributed to three reaction paths,A,B,and C,with calculation barriers of 28.3,140,5,and 120.2 kJ,mol-1,respectively,on the ground singlet surface.Our calculation results show that the title reaction has no two-state reactivity and the exothermic feature of the YS2+ cross-section observed in the experiments is attributed to reaction of the residual excited-state of YS+ in the reactants.关键词
硫化钇离子/COS/反应机理/B3LYPKey words
Yttrium sulfide cation/COS/Reaction mechanism/B3LYP分类
化学化工引用本文复制引用
杨树,杨晓梅,谢小光..YS+(1Σ+,3φ)与COS气相反应YS++COS→YS2++CO的理论研究[J].物理化学学报,2012,28(8):1892-1898,7.基金项目
The project was supported by the National Natural Science Foundation of China (30930074) （30930074）
国家自然科学基金(30930074)资助项目 （30930074）
