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A new method for partition of interaction energy. Relation between stabilization energy and orbital mixing

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Abstract

A new method for partition of interaction energy is proposed. The scheme given here easily connects the calculated stabilization energy with the orbital mixing in analyzing orbital interactions of molecules. The method can reveal the relation between the change of electron distribution and stabilization energy. As an example, orbital interaction energies are estimated for diazocompounds, diazomethane and diazirine.

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  1. Kenzi Hori

    Present address: Department of Chemistry, Faculty of Liberal Arts, Yamaguchi University, 753, Yamaguchi, Japan

Authors and Affiliations

  1. Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, Sakyo-ku, 606, Kyoto, Japan

    Kenzi Hori, Yoshihiro Asai & Tokio Yamabe

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  1. Kenzi Hori
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  2. Yoshihiro Asai
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  3. Tokio Yamabe
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Hori, K., Asai, Y. & Yamabe, T. A new method for partition of interaction energy. Relation between stabilization energy and orbital mixing. Theoret. Chim. Acta 66, 77–90 (1984). https://doi.org/10.1007/BF00551110

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  • DOI: https://doi.org/10.1007/BF00551110

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