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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Are there atomic orbitals in a molecule?
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Are there atomic orbitals in a molecule?

机译：分子中有原子轨道吗？

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摘要

Effective atomic orbitals (AOs) have been calculated by the method of the "fuzzy atoms" analysis by using the numerical molecular orbitals (MOs) obtained from plane-wave DFT calculation, i.e., without introducing any atom-centered functions. The results show that in the case of nonhypervalent atoms there are as many effective AOs with non-negligible occupation numbers, as many orbitals are in the classical minimal basis set of the given atom. This means that, for nonhypervalent systems, it is possible to present the MOs as sums of effective atomic orbitals that resemble very much the atomic minimal basis orbitals of the individual atoms (or their hybrids). For hypervalent atoms some additional orbitals basically of d-type are also of some importance; they are necessary to describe the back-donation to these positive atoms. It appears that the d-type orbitals play a similar role also for strongly positive carbon atoms. The method employed here is also useful to decide whether the use of polarization functions of a given type is a matter of conceptual importance or has only a numerical effect.
机译：使用从平面波DFT计算获得的数值分子轨道（MO），通过“模糊原子”分析的方法已经计算出有效原子轨道（AO），即，没有引入任何以原子为中心的函数。结果表明，在非高价原子的情况下，具有不小于占有数的有效AO与在给定原子的经典最小基础集中的轨道一样多。这意味着，对于非高价系统，可以将MO表示为非常类似于单个原子（或其杂原子）的最小原子基础轨道的有效原子轨道的总和。对于高价原子，一些基本为d型的附加轨道也很重要。它们对于描述对这些正原子的反向捐赠很有必要。看来对于强正碳原子，d型轨道也起着类似的作用。此处使用的方法还可用于确定使用给定类型的偏振函数是否具有概念重要性或仅具有数值效果。

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