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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Atmospherically Relevant Hydrogen-Bonded Interactions between Methanesulfonic Acid and H2SO4 Clusters: A
Douglas de Souza Gonçalves1, Puspitapallab Chaudhuri1
1Department of Physics, Federal University of Amazonas, 69077-000 Manaus, AM, Brazil.
The Journal of Physical Chemistry. A
|December 18, 2020
Summary
Methanesulfonic acid (MSA) enhances the stability of sulfuric acid clusters, crucial for atmospheric aerosol formation. These MSA-sulfuric acid complexes are more stable at the colder, lower pressures found in the upper troposphere.
Area of Science:
- Atmospheric Chemistry
- Computational Chemistry
- Physical Chemistry
Background:
- Sulfuric acid (H2SO4) and methanesulfonic acid (MSA) are key atmospheric molecules involved in aerosol formation.
- Understanding molecular interactions is vital for predicting aerosol dynamics and climate impacts.
Purpose of the Study:
- To investigate the electrostatic interactions between MSA and H2SO4 clusters.
- To determine the stability and properties of MSA-H2SO4 complexes under atmospheric conditions.
- To assess the influence of MSA on the formation and stability of atmospheric molecular clusters.
Main Methods:
- High-level density functional theory (DFT) calculations were employed for systematic quantum-chemical analysis.
- Analysis of cluster binding energies and Gibbs free energy changes.
- Investigation of physical properties including dipole moment, polarizability, and Rayleigh scattering.
Main Results:
- MSA forms stable complexes with H2SO4 clusters (MSA···(H2SO4)n, n=2,3) via hydrogen bonding.
- MSA addition increases the stability of atmospheric molecular clusters.
- Cluster stability is enhanced at lower temperatures and pressures, typical of the upper troposphere.
- Hydrogen bonding significantly alters cluster dipole moments, polarizability, and increases Rayleigh scattering.
Conclusions:
- Methanesulfonic acid plays a significant role in stabilizing sulfuric acid-based atmospheric clusters.
- These findings contribute to a better understanding of aerosol formation mechanisms in the troposphere.
- The enhanced scattering properties of these clusters may influence atmospheric radiative transfer.
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