On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality | Zendy

Joel Ireta | Zendy; Jörg Neugebauer | Zendy; Matthias Scheffler | Zendy

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On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality

Author(s) -

Joel Ireta,

Jörg Neugebauer,

Matthias Scheffler

Publication year - 2004

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp0377073

Subject(s) - chemistry , directionality , density functional theory , hydrogen bond , acceptor , molecular physics , computational chemistry , cluster (spacecraft) , bond length , atomic physics , molecule , crystallography , physics , quantum mechanics , biology , computer science , programming language , genetics , organic chemistry

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 Moller−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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