Effect of conical intersection of benzene on non-adiabatic dynamics

作     者：Duo-Duo Li Song Zhang 李多多;张嵩

作者机构：State Key Laboratory of Magnetic Resonance and Atomic and Molecular PhysicsInnovation Academy for Precision Measurement Science and TechnologyChinese Academy of SciencesWuhan 430071China University of Chinese Academy of SciencesBeijing 100049China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2022年第31卷第8期

页      面：367-371页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Project supported by the National Key Research and Development Program of China(Grant No.2019YFA0307700) the National Natural Science Foundation of China(Grant Nos.11974381,11674355,and 21773299) 

主　　题：conical intersection nonadiabatic dynamics ultrafast relaxation quantum chemical calculations 

摘      要：The effect of conical intersection on the excited dynamics of benzene is studied by ab initio theory of electronic structure,which provides an important insight into photophysical and photochemical *** on the CASSCF(6,6)/6-31+G(d,p)method,the topological structures of conical intersections S_(1)/S and S_(2)/S_(1)of benzene,as well as the optimal structures of the ground state(S)and excited states(S_(1),S_(2)),are *** energy minima of the S_(1)state and S_(2)state are estimated at 4.608 e V and 6.889 e V,*** addition,the energy values of the conical intersections of S_(1)/S and S_(2)/S_(1)are predicted to be 5.600 e V and 6.774 e *** to the topological structures and energy values of the S_(2)/S_(1)and S_(1)/S conical intersections,the photophysical behavior of benzene excited to the S_(2)state and the effects of the S_(2)/S_(1)and S_(1)/S conical intersections are discussed in detail.