Counterpoise corrected geometries of hydrated complexes.
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.
Garden
Anna L
AL
Department of Chemistry, University of Otago, PO Box 56, 9001 Dunedin, New Zealand.
Lane
Joseph R
JR
Kjaergaard
Henrik G
HG