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Excitation Energies and Properties of Open-Shell Singlet Molecules pp 9–26Cite as

Electronic Structures of Symmetric Diradical Systems

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Abstract

In general, the electronic structures of a molecular system is characterized by using the “diradical character”, which is well defined in quantum chemistry and implies a chemical index of a bond nature. In this chapter, we present analytical expressions for electronic energies and wavefunctions of the ground- and excited states as well as for the excitation energies and transition properties based on symmetric two-site diradical models with different diradical characters using the valence configuration interaction method.

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Authors and Affiliations

  1. Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, 560-8531, Japan

    Masayoshi Nakano

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  1. Masayoshi Nakano
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Correspondence to Masayoshi Nakano .

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Nakano, M. (2014). Electronic Structures of Symmetric Diradical Systems. In: Excitation Energies and Properties of Open-Shell Singlet Molecules. SpringerBriefs in Molecular Science(). Springer, Cham. https://doi.org/10.1007/978-3-319-08120-5_2

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