Tri-base synergy in sulfuric acid-base clusters

Hong Bin Xie, Jonas Elm*

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Abstract

Synergistic effects between different bases can greatly enhance atmospheric sulfuric acid (SA)-base cluster formation. However, only the synergy between two base components has previously been investigated. Here, we extend this concept to three bases by studying large atmospherically rel-evant (SA)3 (base)3 clusters, with the bases ammonia (A), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA) and ethylenediamine (EDA). Using density functional theory—ωB97X-D/6-31++G(d,p)—we calculate the cluster structures and vibrational frequencies. The thermochemical parameters are calculated at 29,815 K and 1 atm, using the quasi-harmonic approximation. The binding energies of the clusters are calculated using high level DLPNO-CCSD(T0 )/aug-cc-pVTZ. We find that the cluster stability in general depends on the basicity of the constituent bases, with some noteworthy additional guidelines: DMA enhances the cluster stability, TMA decreases the cluster stability and there is high synergy between DMA and EDA. Based on our calculations, we find it highly likely that three, or potentially more, different bases, are involved in the growth pathways of sulfuric acid-base clusters.

Original languageEnglish
Article number1260
JournalAtmosphere
Volume12
Issue10
DOIs
Publication statusPublished - Oct 2021

Keywords

  • Aerosols
  • Atmospheric molecular clusters
  • New particle formation
  • Quantum chemistry

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