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Updated: Jul 19, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Counterpoise corrected geometries of hydrated complexes
Anna L Garden1, Joseph R Lane, Henrik G Kjaergaard
1Department of Chemistry, University of Otago, PO Box 56, 9001 Dunedin, New Zealand.
Abstract:
We have calculated the equilibrium geometries of the hydrated complexes, H2O.CO2, H2O.CS2,H2O.OCS, H2O.SO2, and H2O.SO3, in the electronic ground state. We have used the coupled cluster with singles, doubles, and perturbative triples ab initio method with a correlation consistent augmented triple-zeta basis set. We find that a counterpoise corrected optimization scheme is important for an accurate description of the geometries. These high level ab initio calculated geometries are of comparable quality to those obtained experimentally.
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