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Effect of conical intersection of benzene on non-adiabatic dynamics |
| Duo-Duo Li(李多多)1,2 and Song Zhang(张嵩)1,2,† |
1 State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China |
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Abstract 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 reactions. Based on the CASSCF(6,6)/6-31+G(d, p) method, the topological structures of conical intersections S1/S and S2/S1 of benzene, as well as the optimal structures of the ground state (S) and excited states (S1, S2), are determined. The energy minima of the S1 state and S2 state are estimated at 4.608 eV and 6.889 eV, respectively. In addition, the energy values of the conical intersections of S1/S and S2/S1 are predicted to be 5.600 eV and 6.774 eV. According to the topological structures and energy values of the S2/S1 and S1/S conical intersections, the photophysical behavior of benzene excited to the S2 state and the effects of the S2/S1 and S1/S conical intersections are discussed in detail.
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Received: 07 December 2021
Revised: 05 February 2022
Accepted manuscript online: 17 February 2022
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PACS:
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31.50.Gh
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(Surface crossings, non-adiabatic couplings)
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31.15.xv
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(Molecular dynamics and other numerical methods)
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31.70.Hq
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(Time-dependent phenomena: excitation and relaxation processes, and reaction rates)
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31.15.vq
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(Electron correlation calculations for polyatomic molecules)
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| Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2019YFA0307700) and the National Natural Science Foundation of China (Grant Nos. 11974381, 11674355, and 21773299). |
Corresponding Authors:
Song Zhang
E-mail: zhangsong@wipm.ac.cn
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Cite this article:
Duo-Duo Li(李多多) and Song Zhang(张嵩) Effect of conical intersection of benzene on non-adiabatic dynamics 2022 Chin. Phys. B 31 083103
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