6533b7d7fe1ef96bd126798e
RESEARCH PRODUCT
Accurate molecular geometries of the protonated water dimer
Wim KlopperTrygve HelgakerAlexander A. Auersubject
Water dimerBasis (linear algebra)Ab initio quantum chemistry methodsComputational chemistryChemistryDegrees of freedom (physics and chemistry)General Physics and AstronomyCounterpoiseInteraction energyPhysical and Theoretical ChemistryPerturbation theoryMolecular physicsBasis setdescription
The equilibrium geometry of the protonated water dimer, H5O2+, was studied using Moller–Plesset perturbation theory and coupled-cluster theory. Constrained geometry optimizations were carried out for the C2 and Cs symmetric structures within the counterpoise framework and near the limit of a complete basis set. In the constrained optimization, the degrees of freedom of the complex are reduced to an intrafragmental distortion and an interfragmental coordinate, making the procedure tractable for large basis sets and explicitly correlated linear r12 methods. The energy of the stationary point of C2 symmetry was found to be 1.2 kJ mol−1 below the energy of the Cs structure.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-01-01 | Physical Chemistry Chemical Physics |