Autor: |
de Souza Gonçalves D; Department of Physics, Federal University of Amazonas, 69077-000 Manaus, AM, Brazil., Chaudhuri P; Department of Physics, Federal University of Amazonas, 69077-000 Manaus, AM, Brazil. |
Jazyk: |
angličtina |
Zdroj: |
The journal of physical chemistry. A [J Phys Chem A] 2020 Dec 31; Vol. 124 (52), pp. 11072-11085. Date of Electronic Publication: 2020 Dec 18. |
DOI: |
10.1021/acs.jpca.0c09087 |
Abstrakt: |
A detailed and systematic quantum-chemical calculation has been performed with high-level density functional theory (DFT) to analyze the electrostatic interaction of methanesulfonic acid (CH 3 SO 3 H), also known as MSA, with pre-formed clusters of sulfuric acid (H 2 SO 4 ) molecules in ambient conditions. Both MSA and H 2 SO 4 are considered as atmospheric molecules that might play active roles in aerosol formation. The interactions between MSA and H 2 SO 4 clusters lead to the formation of MSA···(H 2 SO 4 ) n ( n = 2, 3) complexes stabilized by the formation of different types of intermolecular hydrogen bond networks. Analyses of cluster binding energies and free energy changes associated with their formation indicate that MSA could bring additional stability into the atmospheric molecular clusters responsible for aerosol formation. Variations of Gibbs free energy with temperature and pressure have been analyzed. The lower temperatures and pressures at the higher altitudes of the troposphere are found to play in favor of higher stability of the MSA···(H 2 SO 4 ) n clusters. Effects of hydrogen bond formation on dipole moment, mean polarizability, and anisotropy of polarizability of the clusters have been analyzed. Rayleigh scattering intensities are found to increase many-fold when light interacts with the MSA···(H 2 SO 4 ) n clusters. |
Databáze: |
MEDLINE |
Externí odkaz: |
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