Molecular Fragments in Density Functional Theory

Jose L.Gazquez; Andres Cedillo; Badhin Gomez; Alberto Vela

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Molecular Fragments in Density Functional Theory

机译：密度泛函理论中的分子碎片

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The second-order density functional approach to the partitioning of the molecular density of Cedillo,Chattaraj,and Parr (Int.J.Quantum Chem.2000,77,403-407)is used,together with a local assumption for the function that projects the total density into its components,to show that the distribution function adopts a stockholders form,in terms of the local softness of the isolated fragments,and that the molecular Fukui function is distributed in the molecular fragments in the same proportion as the electronic density.

机译：使用二阶密度泛函方法对Cedillo，Chattaraj和Parr的分子密度进行分配（Int.J.Quantum Chem.2000,77,403-407），并结合了对该函数进行局部投影的局部假设在分离的片段的局部柔软度方面，表明分布函数采用股份持有者形式，并且分子Fukui函数以与电子密度相同的比例分布在分子片段中。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第13期|共3页
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Jose L.Gazquez; Andres Cedillo; Badhin Gomez; Alberto Vela;
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Molecular Fragments in Density Functional Theory

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