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Updated: Oct 29, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Clusteromics II: Methanesulfonic Acid-Base Cluster Formation
1Department of Chemistry and iClimate, Aarhus University, Aarhus 8000, Denmark.
Methanesulfonic acid (MSA) interactions with common atmospheric bases like ammonia were computationally studied. These neutral MSA-base clusters exhibit very low formation potential, suggesting MSA alone is unlikely to drive new particle formation in the atmosphere.
Area of Science:
- Atmospheric chemistry
- Chemical physics
- Environmental science
Background:
- New particle formation (NPF) is a key atmospheric process influencing climate and air quality.
- The role of methanesulfonic acid (MSA) in NPF is poorly understood compared to sulfuric acid.
- Understanding molecular interactions is crucial for atmospheric modeling.
Purpose of the Study:
- Investigate the potential of neutral methanesulfonic acid (MSA)-base clusters in atmospheric new particle formation.
- Examine the interaction patterns between MSA and various organic bases (ammonia, methylamine, dimethylamine, trimethylamine, ethylenediamine).
- Determine the cluster formation potential of these neutral MSA-base systems.
Main Methods:
- Employed advanced computational methods, including the ABCluster program for configuration generation.
- Utilized PM7 calculations to reduce initial cluster configurations.
- Calculated thermochemical parameters via quasi-harmonic approximation (ωB97-D/6-31++G(d,p)) and single-point energies (DLPNO-CCSD(T0)/aug-cc-pVTZ).
Main Results:
- MSA exhibits distinct interaction patterns with bases compared to sulfuric acid.
- The interaction strength does not solely correlate with the basicity of the amines studied.
- All investigated neutral MSA-base clusters demonstrated very low formation potential.
Conclusions:
- Electrically neutral clusters composed solely of MSA and common atmospheric bases have a low probability of forming.
- MSA-base clusters are unlikely to be significant contributors to new particle formation under typical atmospheric conditions.
- Further research may be needed to explore other potential roles or formation pathways involving MSA.
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