Citation: YANG Shu, YANG Xiao-Mei, XIE Xiao-Guang. Theoretical Study of Gas-Phase Reaction of YS⁺ (¹Σ⁺, ³Φ) with COS: YS⁺+COS→YS₂⁺+CO[J]. Acta Physico-Chimica Sinica, ;2012, 28(08): 1892-1898. doi: 10.3866/PKU.WHXB201205241 shu

Theoretical Study of Gas-Phase Reaction of YS⁺ (¹Σ⁺, ³Φ) with COS: YS⁺+COS→YS₂⁺+CO

1.
1. School of Chemical Science and Technology, Yunnan University, Kunming 650091, P. R. China;
2. Faculty of Science, Kunming University of Science and Technology, Kunming 650093, P. R. China;
3. Yunnan University of Traditional Chinese Medicine, Kunming 650091, P. R. China

Received Date: 7 February 2012
Available Online: 24 May 2012
Fund Project: 国家自然科学基金(30930074)资助项目 (30930074)

The gas-phase reactions of YS⁺ (¹Σ⁺, ³Φ) with an S-transfer reagent (COS), YS⁺+COS→YS₂⁺+CO, were 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 reactions have 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.
- Yttrium sulfide cation,
- COS,
- Reaction mechanism,
- B3LYP
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Theoretical Study of Gas-Phase Reaction of YS+ (1Σ+, 3Φ) with COS: YS++COS→YS2++CO

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study of Gas-Phase Reaction of YS⁺ (¹Σ⁺, ³Φ) with COS: YS⁺+COS→YS₂⁺+CO