Application of Distance and Similarity Measures. the Comparison of Molecular Electronic Structures in Arbitrary Electronic States
نویسندگان
چکیده
The mathematical concepts of distance and similarity measures are introduced into quantum chemistry to aid in the comparison of molecular electronic structures in arbitrary electronic states. Some partial measures are defined to help in estimating the similarity between molecular subunits. The distance measure is constructed using the elements of the charge-bond-order matrix. Some fields of possible applications are mentioned and a new index of analogy is defined. This approach is applicable, in principle, to any LCAO method.
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