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首页> 外文期刊>International Journal of Quantum Chemistry >Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms
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Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms

机译：拥塞的分子。空间排斥力在哪里？用量子原子相互作用的方法分析电子密度

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摘要

The computed electron density of several congested saturated hydrocarbons and halogenated derivatives has been analyzed by the method of interacting quantum atoms (IQA). For all the molecules studied, the calculations show the existence of a bond path between the congested atoms and which, according to the Quantum Theory of Atoms in Molecules, indicates that there is a stabilizing interaction between these atoms. The bond path is found to exist up to interatomic distances well-beyond the sum of the van der Waals radii. The IQA results indicate that steric hindrance is not a repulsive force between the congested atoms but that is the result of an increase in the intra-atomic or self-energy of the congested atoms. This increase in self-energy is caused by the deformation of the atomic basin of the congested atoms.
机译：通过相互作用量子原子（IQA）的方法，分析了几种拥挤的饱和烃和卤代衍生物的计算电子密度。对于所有研究的分子，计算表明在拥挤原子之间存在键合路径，并且根据分子中的原子量子理论，该键合路径表明这些原子之间存在稳定的相互作用。发现该键路径存在的原子间距离远远超过范德华半径之和。 IQA结果表明，空间位阻不是拥挤原子之间的排斥力，而是拥挤原子的原子内或自能增加的结果。自能量的这种增加是由拥挤原子的原子盆的变形引起的。

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