Definition of a multicenter bond index

descriptionPublicationkeyboard_double_arrow_right Article 01 Sep 1990 English Publisher:Springer Science and Business Media LLCJournal:Structural Chemistry, volume 1, pages 423-427 (issn: 1040-0400, eissn: 1572-9001,

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Authors: Mario Giambiagi; Myriam S. de Giambiagi; Kleber C. Mundim;

doi: 10.1007/bf00671228

Definition of a multicenter bond index

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Abstract

The tensor character of the first-order density matrix leads to the definition of an MO multicenter bond index for closed-shell systems. It is here applied to three-center bonds. Satisfactory results are obtained for compounds involving “secondary” bonds, strong and normal hydrogen bonds; the index for the peptide bond is found to be similar to that of strong hydrogen bonds.

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Centro Brasileiro de Pesquisas Físicas
Brazil

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