United-Atom Model for Molecules of the Type XHn
- 1 February 1962
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 36 (3), 740-745
- https://doi.org/10.1063/1.1732602
Abstract
A united‐atom model is used for the variational treatment of the systems HF, F—, O—, O— —, OH, OH—, H2O, and H3O+. This model utilizes one‐electron wave functions which are centered on the single heavy nucleus in each system. The Hamiltonian is the correct one for the atoms in their true positions. Energies, equilibrium nuclear separations, and dissociation energies are calculated, as well as proton affinities of F—, O— —, O—, OH—, and H2O. The calculated values are in good agreement with experimental results.Keywords
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