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Updated: Jul 3, 2026

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
Published on: March 1, 2020
Spectroscopic and computational evidence for SO2 ionization on 128 K ice surface
B Jagoda-Cwiklik1, J P Devlin, V Buch
1The Fritz Haber Institute for Molecular Dynamics, The Hebrew University, Jerusalem, Israel.
Sulfur dioxide (SO(2)) on ice nanoparticles ionizes significantly at low temperatures, forming anionic products. This ionization is facilitated by solvation from other SO(2) molecules on the ice surface.
Area of Science:
- Physical Chemistry
- Surface Science
- Spectroscopy
Background:
- Sulfur dioxide (SO(2)) interactions with ice surfaces are crucial in atmospheric chemistry.
- Previous studies suggested SO(2) ionization in aqueous solutions and on ice.
Purpose of the Study:
- To investigate the ionization of SO(2) adsorbed on ice nanoparticles using FTIR spectroscopy.
- To elucidate the mechanism of SO(2) ionization at low temperatures.
Main Methods:
- Fourier Transform Infrared (FTIR) spectroscopy of SO(2) on ice nanoparticles at 128 K.
- Ab initio normal mode analysis of HSO(3)(-).
- Density Functional Theory (DFT) modeling of adsorbate on ice slabs.
Main Results:
- FTIR spectra revealed features of both molecular SO(2) and an "ionic" band at ~1030 cm(-1).
- Ab initio calculations supported the assignment of this band to anionic products.
- Estimated 30-50% of adsorbed SO(2) was ionized.
- DFT modeling indicated anion solvation by SO(2) facilitates ionization.
Conclusions:
- SO(2) undergoes significant ionization on ice nanoparticle surfaces at low temperatures.
- Anion solvation by molecular SO(2) plays a key role in facilitating this ionization process.
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