物理化学学报 >> 2000, Vol. 16 >> Issue (11): 961-963.doi: 10.3866/PKU.WHXB20001101

通讯    下一篇

环丁酮光化学反应中S1/T1/S0交叉点的重要作用

刘丹, 方维海, 傅孝愿   

  1. 北京师范大学化学系,北京 100875
  • 收稿日期:2000-06-26 修回日期:2000-08-21 发布日期:2000-11-15
  • 通讯作者: 傅孝愿

Crucial Role of the S1/T1/S0 Intersention Point in Photochemical Reaction of Cyclobutanone

Liu Dan, Fang Wei-Hai, Fu Xiao-Yuan   

  1. Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:2000-06-26 Revised:2000-08-21 Published:2000-11-15
  • Contact: Fu Xiao-Yuan

关键词: 环丁酮, S1/T1/S0交叉点, 态平均CASSCF方法

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.

Key words: Cyclobutanone, S1/T1/S0 intersection point, Photochemical reaction