Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional

被引：21

作者：

Chabbal, Sylvain ^{[1
,2
]}

Jacquemin, Denis ^{[3
]}

Adamo, Carlo ^{[4
]}

Stoll, Hermann ^{[5
]}

Leininger, Thierry ^{[1
,2
]}

机构：

[1] Univ Toulouse, IRSAMC, Lab Chim & Phys Quant, F-31062 Toulouse, France

[2] CNRS UMR 5626, F-31062 Toulouse, France

[3] Fac Univ Notre Dame Paix, Unite Chim Phys Theor & Struct, B-5000 Namur, Belgium

[4] Ecole Natl Super Chim Paris, CNRS UMR 7575, Lab Electrochim Chim Interface & Modelisat Energi, F-75231 Paris 05, France

[5] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 133卷 / 15期

关键词：

DENSITY; EXCHANGE; APPROXIMATION; SCHEME;

D O I：

10.1063/1.3496371

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：

In this work, we present the application of the hybrid short-range density functional theory/long- range MP2 energy gradients to the bond length alternation in polymethineimine and polyacetylene conjugated oligomers. Compared to other density functional calculations, our results are quite superior, even to fourth rung functionals, usually better than MP2 and very close to the available CCSD(T) values. (C) 2010 American Institute of Physics. [doi:10.1063/1.3496371]

引用

页数：4

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