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Updated: May 20, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Communication: Vibrational spectroscopy of atmospherically relevant acid cluster anions: bisulfate versus nitrate
Tara I Yacovitch1, Nadja Heine, Claudia Brieger
1Department of Chemistry, University of California, Berkeley, California 94720, USA.
Abstract:
Infrared multiple photon dissociation spectra for the smallest atmospherically relevant anions of sulfuric and nitric acid allow us to characterize structures and distinguish between clusters with a bisulfate or a nitrate core. We find that bisulfate is the main charge carrier for HSO(4)(-)·H(2)SO(4)·HNO(3) but not for NO(3)(-)·H(2)SO(4)·HNO(3). For the mixed dimer anion, we find evidence for the presence of two isomers: HSO(4)(-)·HNO(3) and NO(3)(-)·H(2)SO(4). Density functional calculations accompany the experimental results and provide support for these observations.
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