Journal of East China Normal University(Natural Science) ›› 2022, Vol. 2022 ›› Issue (1): 31-42.doi: 10.3969/j.issn.1000-5641.2022.01.005

• Phisics and Electronic Science • Previous Articles     Next Articles

Study of electronic structures and the micro-solvation effect of SO3 and HSO3 in atmospheric aerosols

Jianan CHEN1, Zhipeng LI1, Yanrong JIANG1, Zhubin HU1,2, Haitao SUN1,3,*(), Zhenrong SUN1,3,*()   

  1. 1. State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200241, China
    2. Division of Arts and Sciences, New York University Shanghai, Shanghai 200122, China
    3. Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China.
  • Received:2021-03-24 Online:2022-01-25 Published:2022-01-18
  • Contact: Haitao SUN,Zhenrong SUN;


In this study, we used negative ion photoelectron spectroscopy (NIPES) combined with quantum chemical calculation to explore the electronic structures, micro-solvation effect, and stabilization mechanism of two compounds, SO3 and HSO3, that are readily abundant in the atmosphere. Vertical detachment energies of (3.31 ± 0.02) and (3.91 ± 0.02) eV and adiabatic detachment energies of (3.02 ± 0.05) and (3.56 ± 0.05) eV were measured for SO3 and HSO3, respectively. These results are reproduceable when using a nuclear ensemble approach and Dyson orbitals in the calculation. The typical density of states method, however, cannot demonstrate the nuclear vibration effect, ionization probability, and orbital relaxation effect during the ionization process. We studied the micro-solvation effect of HSO3·(H2O)n (n = 0 ~ 5) and found that system stability was enhanced by an increase in the surrounding water molecules, whereby electrostatic interaction played a dominant role and the induction effect made an increasingly important contribution. We believe this work will help improve the modeling of atmospheric sulfate aerosols and provide a scientific basis for the effective control of haze formation.

Key words: photoelectron spectroscopy, electronic structure, density functional theory, nuclear ensemble approach, sulfites

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