Experimental and Theoretical Study on p-Chlorofluorobenzene in the S0,S1 and D0 States  

对氯氟苯S0、S1和D0态的实验与理论研究

作　　者：Jia-nan Fan Ting-ting Cui Zheng-bo Qin Xian-feng Zheng Zhi-feng Cui 凡佳囡;崔婷婷;秦正波;郑贤锋;崔执凤(安徽师范大学物理系,光电材料科学与技术安徽省重点实验室,芜湖241000)

机构地区：[1]Anhui Province Key Laboratory of Optoelectric Materials Science and Technology,Department of Physics,Anhui Normal University,Wuhu 241000,China

出　　处：《Chinese Journal of Chemical Physics》2020年第4期401-410,I0001,共11页化学物理学报（英文）

基　　金：the National Natural Science Foundation of China(No.11674003,No.21873003,No.21503003,No.11704004,and No.61475001);Anhui Natural Science Foundation(No.1908085QA17);support from Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(the second phase)(No.U1501501);Super Computation Center of Shenzhen。

摘　　要：The geometric structures and vibration frequencies of para-chlorofluorobenzene(p-Cl FPh)in the first excited state of neutral and ground state of cation were investigated by resonanceenhanced multiphoton ionization and slow electron velocity-map imaging.The infrared spectrum of S0 state and absorption spectrum for S1←S0 transition in p-Cl FPh were also recorded.Based on the one-color resonant two-photon ionization spectrum and two-color resonant two-photon ionization spectrum,we obtained the adiabatic excited-state energy of p-Cl FPh as 36302±4 cm^-1.In the two-color resonant two-photon ionization slow electron velocity-map imagin spectra,the accurate adiabatic ionization potential of p-Cl FPh was extrapolated as 72937±8 cm^-1 via threshold ionization measurement.In addition,FranckCondon simulation was performed to help us confidently ascertain the main vibrational modes in the S1 and D0 states.Furthermore,the mixing of vibrational modes between S0→S1 and S1→D0 has been analyzed.

关 键 词：Resonance-enhanced multiphoton ionization Slow electron velocity-map imaging Duschinsky mixing para-Chlorofluorobenzene 

分 类 号：O625.21[理学—有机化学]