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Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach

机译:基集表示形式中的Fukui和双描述符矩阵:无自旋方法

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This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail.
机译:这封信涉及Fukui的矩阵扩展和双描述符函数,这些函数在通过无旋转处理的基础集中表示。对这些矩阵的特征值以及表示它们的特征向量的系数值的研究提供了有关分子反应性的重要信息。在Hartree-Fock的选定密闭和开壳系统中进行的数值确定以及理论上的组态相互作用水平表明了该程序的有用性。详细分析了这些结果与其他方法得出的结果之间的比较。

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