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Citation: Kuang Ping-Xian, Chen Bo-Zhen, Huang Ming-Bao. Mechanism of the C(³P)H₂S Reaction[J]. Acta Physico-Chimica Sinica, ;2000, 16(05): 389-392. doi: 10.3866/PKU.WHXB20000502 shu

Mechanism of the C(³P)H₂S Reaction

1.
Graduate School,University of Science and Technology of China,Beijing 100039

Received Date: 19 January 2000
Available Online: 15 May 2000

The mechanisms of the C(3P)+H 2S→HCS+H and C(3P)+H 2S → HSC+H reactions have been studied at the UMP2/6-31G(d,p),UMP2/6-311G(d,p),and G2 levels, and six transition states and three intermediates have been located along the reaction paths. The predicted path for the C(3P)+H2S→HCS+H reaction is: C(3P)+H2S→IM1→TS1→IM2→TS4→HCS+H, in line with the reaction process suggested by Lee et al. [1] in which only the intermediates were given. Our energetic results indicate that the C(3P)+H2S→HCS+H reaction is more favorable than the C(3P)+H 2S→HSC+H reaction, in agreement with experiment.
- Radical,
- Reaction mechanism,
- Ab initio study
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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Mechanism of the C(³P)H₂S Reaction