期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 2, 期 10, 页码 2227-2234出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/a910312k
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The equilibrium geometry and dissociation energy of the water dimer have been determined as accurately as technically possible. Various quantum chemical methods and high-quality basis sets have been applied-that is, at the level of a nearly complete basis-and both the intermolecular separation and the deformation of the donor and acceptor molecules have been optimized at the level of CCSD(T) theory (coupled-cluster theory with singles and doubles excitations plus a perturbation correction for connected triples). It is found at the CCSD(T) level that the monomer deformation in the dimer amounts to 86% of the deformation computed at the MP2 level (second-order Moller-Plesset perturbation theory) and that the core/valence electron correlation effects at the CCSD(T) level amount to 80% of the same effects at the MP2 level. The equilibrium O ... O distance is determined as R-e = 291.2 +/- 0.5 pm and the equilibrium dissociation energy as D-e = 21.0 +/- 0.2 kJ mol(-1), with respect to dissociation into two isolated water molecules at equilibrium. Accounting for zero-point vibrational energy, the theoretical prediction for the dissociation energy becomes D-0 = 13.8 +/- 0.4 kJ mol(-1), a result which is open to direct experimental verification.
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