On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality
Joel IretaFritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany, and Theoretische Physik, Universität Paderborn, D-33098 Paderborn, GermanyJörg NeugebauerFritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany, and Theoretische Physik, Universität Paderborn, D-33098 Paderborn, GermanyMatthias SchefflerFritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany, and Theoretische Physik, Universität Paderborn, D-33098 Paderborn, Germany
2004en
ABI
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A set of representative hydrogen bonded dimers has been studied employing density functional theory (DFT) in the Perdew, Burke, and Ernzerhof (PBE) generalized gradient approximation. Our results for hydrogen bond (hb) strengths and geometry parameters show good agreement with those obtained by Møller−Plesset (MP2) or Coupled-Cluster (CC) methods. We observe that the reliability of DFT-PBE for the description of hbs is closely connected to the bond directionality (i.e. the angle between D−H and H···A where D and A are the donor and the acceptor atoms or regions, respectively, in the hb interaction): with increasing deviation from a linear D−H···A arrangement the accuracy of the DFT-PBE decreases.
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