Abstract
We try to decompose the interaction energy of the hydrogen bonded dimer systems HOH⋯NH 3, H 2O⋯HNH 2, and H 2O⋯HNH 3 + into several well-defined quantities, using the fragment-based density-functional calculations, Symmetry-adapted perturbation theory, and as well the Heitler–London approach to interaction energies. The theoretical considerations and the numerical results show that despite the different nature of the decomposition schemes common terms beyond the electrostatic interaction of the unperturbed monomers can be extracted. For the Perdew–Wang 91 exchange-correlation functional, the Pauli repulsion implicitely contains an intermolecular correlation part which is numerically close to the SAPT dispersion.
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