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

共 53 条

[31] ADSORBATE-SUBSTRATE AND ADSORBATE-ADSORBATE INTERACTIONS OF NA AND K ADLAYERS ON AL(111) [J].

NEUGEBAUER, J ;

SCHEFFLER, M .

PHYSICAL REVIEW B, 1992, 46 (24) :16067-16080

[32] Are non-linear C-H•••O contacts hydrogen bonds or Van der Waals interactions?: Establishing the limits between hydrogen bonds and Van der Waals interactions [J].

Novoa, JJ ;

Lafuente, P ;

Mota, F .

CHEMICAL PHYSICS LETTERS, 1998, 290 (4-6) :519-525

[33] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS [J].

PAYNE, MC ;

TETER, MP ;

ALLAN, DC ;

ARIAS, TA ;

JOANNOPOULOS, JD .

REVIEWS OF MODERN PHYSICS, 1992, 64 (04) :1045-1097

[34] ACCURATE AND SIMPLE ANALYTIC REPRESENTATION OF THE ELECTRON-GAS CORRELATION-ENERGY [J].

PERDEW, JP ;

WANG, Y .

PHYSICAL REVIEW B, 1992, 45 (23) :13244-13249

[35] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS [J].

PERDEW, JP .

PHYSICAL REVIEW B, 1986, 33 (12) :8822-8824

[36]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[37] ''Strong'' hydrogen bonds in chemistry and biology [J].

Perrin, CL ;

Nielson, JB .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1997, 48 :511-544

[38] HYDROGEN-BOND ENERGIES OF THE HF AND HCL DIMERS FROM ABSOLUTE INFRARED INTENSITIES [J].

PINE, AS ;

HOWARD, BJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (02) :590-596

[39] New τ-dependent correlation functional combined with a modified Becke exchange [J].

Proynov, E ;

Chermette, H ;

Salahub, DR .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) :10013-10027

[40] Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures [J].

Rabuck, AD ;

Scuseria, GE .

THEORETICAL CHEMISTRY ACCOUNTS, 2000, 104 (06) :439-444

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