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首页> 外文期刊>The Journal of Chemical Physics >A density-functional study on pi-aromatic interaction: Benzene dimer and naphthalene dimer
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A density-functional study on pi-aromatic interaction: Benzene dimer and naphthalene dimer

机译：π-芳香相互作用的密度泛函研究：苯二聚体和萘二聚体

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The long-range correction (LC) scheme of density-functional theory (DFT) was applied to the calculation of the pi-aromatic interaction of the benzene dimer and naphthalene dimer. In previous calculations, it was confirmed that the LC scheme [Iikura , J. Chem. Phys. 115, 3540 (2001)] gives very accurate potential-energy surfaces (PESs) of small van der Waals (vdW) complexes by combining with the Anderson-Langreth-Lundqvist (ALL) vdW correlation functional [Andersson , Phys. Rev. Lett. 76, 102 (1996)] (LC-DFT+ALL). In this study, LC-DFT+ALL method was examined by calculating a wide range of PES of the benzene dimer including parallel, T-shaped, and parallel-displaced configurations. As a result, we succeeded in reproducing very accurate PES within the energy deviance of less than 1 kcal/mol in comparison with the results of high-level ab initio molecular-orbital methods at all reference points on the PES. It was also found that LC-DFT+ALL gave accurate results independent of exchange-correlation functional used, in contrast with the strong functional dependencies of conventional pure functionals. This indicates that both exchange repulsion and van der Waals attractive interactions should be correctly incorporated in conventional pure functionals in order to calculate accurate pi-aromatic interactions. We also found that LC-DFT+ALL method has a low basis-set dependency in the calculations of pi-aromatic interactions. The present scheme was also successfully applied to the pi,...,pi stacking interactions of naphthalene dimer. This may suggest that LC-DFT+ALL method would be a powerful tool in the calculations of large molecules such as biomolecules. (c) 2005 American Institute of Physics.
机译：密度泛函理论（DFT）的远程校正（LC）方案被用于计算苯二聚体和萘二聚体的π-芳族相互作用。在先前的计算中，证实了LC方案[Iikura，J.Chem.Med。物理115，3540（2001）]通过结合Anderson-Langreth-Lundqvist（ALL）vdW相关函数[Andersson，Phys。Acad.Sci.USA，1995年，第2期，第1期，第2期，第1期，第2期，第2期，第2期，第2期，第2期]给出了非常精确的小范德华（vdW）络合物的势能表面（PES）。牧师[J.Biol.Chem.76，102（1996）]（LC-DFT + ALL）。在这项研究中，通过计算宽范围的苯二聚体的PES包括平行，T形和平行位移构型，研究了LC-DFT + ALL方法。结果，与在PES上所有参考点处的高级从头计算分子轨道方法的结果相比，我们成功地在小于1 kcal / mol的能量偏差范围内重现了非常精确的PES。还发现，与常规纯功能性的强功能依赖性相反，LC-DFT + ALL给出的准确结果与所使用的交换相关功能性无关。这表明交换排斥和范德华吸引力相互作用都应正确地结合到常规纯官能团中，以便计算出准确的π-芳族相互作用。我们还发现，LC-DFT + ALL方法在π-芳族相互作用的计算中具有较低的基集依赖性。本方案也成功地应用于萘二聚体的π，...，pi堆积相互作用。这可能表明LC-DFT + ALL方法将是计算大分子（例如生物分子）的强大工具。 （c）2005年美国物理研究所。

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