原子和分子的顶空比。
On-Top Ratio for Atoms and Molecules.
机构信息
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
出版信息
J Phys Chem A. 2019 Sep 26;123(38):8294-8304. doi: 10.1021/acs.jpca.9b04259. Epub 2019 Sep 12.
The on-top ratio, , is the ratio of the on-top pair density to the square of half the total density. Here, we explore the on-top ratio as a tool to understand different types of bonds, including covalent, polar covalent, ionic, and dispersion-dominated weak interactions. We show for several diatomic molecules and for ethylene that the partial derivative of is a useful indicator of covalent-bond breaking. also presents a local maximum for each electron shell when all electrons are correlated.
atop 比， ，是 atop 对密度与总密度一半的平方的比值。在这里，我们探索 atop 比作为一种理解不同类型键的工具，包括共价键、极性共价键、离子键和色散主导的弱相互作用。我们展示了一些双原子分子和乙烯的 atop 比，它的偏导数是共价键断裂的有用指标。当所有电子都相关时， atop 比在每个电子壳层都呈现局部最大值。
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