Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: the role of bond functions and convergence of basis subsets |
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Authors: | Martin Torheyden Georg Jansen |
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Institution: | Institut für Theoretische Chemie, Heinrich-Heine-Universit?t Düsseldorf, Universit?tsstra?e 1, 40225 Düsseldorf, Germany, DE
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Abstract: | Using a systematic series of basis sets in supermolecular and symmetry-adapted intermolecular perturbation theory calculations
it is examined how interaction energies of various water dimer structures change upon addition and shifting of bond functions.
Their addition to augmented double- and triple-zeta basis sets brings the sum of the electron correlation contributions to
the second-order interaction energy nearly to convergence, while accurate first-order electrostatic and exchange contributions
require better than augmented quadruple-zeta quality. A scheme which combines the different perturbation energy contributions
as computed in different basis subsets performs uniformly well for the various dimer structures. It yields a symmetry-adapted
perturbation theory value of −21.08 kJ/mol for the energy of interaction of two vibrationally averaged water molecules compared
to −21.29 kJ/mol when the full augmented triple-zeta basis set is used throughout.
Received: 4 November 1999 / Accepted: 8 February 2000 / Published online: 12 May 2000 |
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Keywords: | : Water dimer Symmetry-adapted perturbation theory Bond functions Basis function subsets |
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