引用本文:
侯华, 王宝山, 顾月姝. F+NCO反应的机理和动力学[J]. 物理化学学报,
2000, 16(06): 517-521.
doi:
10.3866/PKU.WHXB20000608
Citation: Hou Hua, Wang Bao-Shan, Gu Yue-Shu. Mechanism and Kinetics of the F+NCO Reaction[J]. Acta Physico-Chimica Sinica, 2000, 16(06): 517-521. doi: 10.3866/PKU.WHXB20000608
Citation: Hou Hua, Wang Bao-Shan, Gu Yue-Shu. Mechanism and Kinetics of the F+NCO Reaction[J]. Acta Physico-Chimica Sinica, 2000, 16(06): 517-521. doi: 10.3866/PKU.WHXB20000608
F+NCO反应的机理和动力学
English
Mechanism and Kinetics of the F+NCO Reaction
Abstract:
The reaction of F( 2P) with NCO(X 2Π) on 3A″potential surface has been studied theoretically using G2(MP2) level. Two reaction pathways leading to the NF(X 3Σ-) radicals, i.e., cis and trans F→N addition elimination, were revealed. The cis pathway has the lower entrance energy barrier (20.9 kJ•mol-1).The rate constants were calculated using the transition state theory. It has been shown that the NF(X 3Σ-) radical can be formed directly on the triplet potential energy surface with a slow rate. In addition, the FC(N)O radical was found to be a possible product.
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Key words:
-
Ab initio
- / Potential energy surface
- / Addition/elimination
- / Rate constant
- / NF(X3Σ-) radical
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