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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Application of Dispersion-Corrected Density Functional Theory
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Application of Dispersion-Corrected Density Functional Theory

机译：色散校正泛函理论的应用

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摘要

A newly developed dispersion-corrected density functional theory (B3LYP-DCP) was tested against the S22benchmark set containing noncovalently bound complexes, resulting in a mean absolute deviation of 0.77kcal mol~(-1). It is found that B3LYP-DCP capable of describing a multitude weak interactions, includinghydrogen bonds. The method was applied to study the toluene dimer, where it is found to describe thedissociation energy (D_o = 3.57 kcal mol~(-1)) in excellent agreement with experimental (Do = 3.46 ± 0.23 kcalmol~(-1)) and recent CCSD(T) counterpoise-corrected (Do = 3.36 kcal mol~(-values. A large number of slipped,stacked isomers are found to be almost isoenergetic. A slipped stack, cross-type isomer is found to be themost stable, and sandwiched and T-shaped dimers appears not to be stationary states on the potential energysurface.
机译：针对包含非共价结合的复合物的S22benchmark集，对新开发的色散校正密度泛函理论（B3LYP-DCP）进行了测试，得出的平均绝对偏差为0.77kcal mol〜（-1）。发现B3LYP-DCP能够描述多种弱相互作用，包括氢键。该方法用于研究甲苯二聚体，发现与实验（Do = 3.46±0.23 kcalmol〜（-1））和最近的实验结果非常吻合，描述了离解能（D_o = 3.57 kcal mol〜（-1））。 CCSD（T）平衡修正的（Do = 3.36 kcal mol〜（-值。发现大量滑动，堆积的异构体几乎是等能量的。）滑动堆栈，交叉型异构体被发现是最稳定的，并且被夹在中间T形二聚体在势能表面上似乎不是稳态。

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