On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality

被引：372

作者：

Ireta, J ^{[1
]}

Neugebauer, J

Scheffler, M

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Univ Paderborn, D-33098 Paderborn, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 26期

关键词：

D O I：

10.1021/jp0377073

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：5692 / 5698

页数：7

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