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Determination of noncovalent interaction energies from electronic densities

机译:由电子密度确定非共价相互作用能

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摘要

Starting from the Hellmann-Feynman theorem,an expression is derived for the interaction energyin forming a noncovalently bound complex.It invokes only classical electrostatics,involving thecharge distributions of the components as they are in the complex.We propose a method forobtaining these from the total charge distribution.Integration over the electronic densities is carriedout by a numerical procedure slightly modified from that of Gavezzotti.We calculate the interactionenergies for four molecular dimers at a variety of computational levels.The results are analyzed andcompared to the best estimated values available in the literature.
机译:从Hellmann-Feynman定理开始,推导了形成非共价结合的复合物时相互作用能的表达式。它仅调用经典的静电学方法,涉及组分在复合物中的电荷分布。电子密度的积分是通过对Gavezzotti进行稍加修改的数值程序进行的。我们在各种计算水平上计算了四个分子二聚体的相互作用能。 。

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