引用本文:
刘丹, 方维海, 傅孝愿. 环丁酮光化学反应中S1/T1/S0交叉点的重要作用[J]. 物理化学学报,
2000, 16(11): 961-963.
doi:
10.3866/PKU.WHXB20001101
Citation: Liu Dan, Fang Wei-Hai, Fu Xiao-Yuan. Crucial Role of the S1/T1/S0 Intersention Point in Photochemical Reaction of Cyclobutanone[J]. Acta Physico-Chimica Sinica, 2000, 16(11): 961-963. doi: 10.3866/PKU.WHXB20001101
Citation: Liu Dan, Fang Wei-Hai, Fu Xiao-Yuan. Crucial Role of the S1/T1/S0 Intersention Point in Photochemical Reaction of Cyclobutanone[J]. Acta Physico-Chimica Sinica, 2000, 16(11): 961-963. doi: 10.3866/PKU.WHXB20001101
环丁酮光化学反应中S1/T1/S0交叉点的重要作用
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关键词:
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环丁酮
- / S1/T1/S0交叉点
- / 态平均CASSCF方法
English
Crucial Role of the S1/T1/S0 Intersention Point in Photochemical Reaction of Cyclobutanone
Abstract:
The role of the intersection between two potential energy surfaces has been more generally emphasizing on than before.In the present system,the intersections between S1,T1 and S0 surfaces were optimized with the state-averaged CAS(8,7)/6-31G method.The comparison of their optimized structures demonstrates that the intersection points of S1/S0 and S1/T1 locate in the same region,referred to as S1/T1/S0 point.The existence of S1/T1/S0 point and its high possibility of radiationless transition via intersystem crossing or internal conversion,would make the system have the most efficient funnel to generate the ground-and triplet-state products,which is consistent with the experimental facts.
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Key words:
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Cyclobutanone
- / S1/T1/S0 intersection point
- / Photochemical reaction
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