Titlebook: Excitation Energies and Properties of Open-Shell Singlet Molecules; Applications to a Ne Masayoshi Nakano Book 2014 The Author(s) 2014 Corr

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Diradical Character View of Singlet Fission,aradical hydrogen cluster, is investigated in order to reveal the multiple diradical character dependences of relative excitation energies and to build a diradical character based design guideline. On the basis of this guideline, several candidate molecules are proposed.

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Excitation Energies and Properties of Open-Shell Singlet Molecules978-3-319-08120-5Series ISSN 2191-5407 Series E-ISSN 2191-5415

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https://doi.org/10.1007/978-3-322-83386-0istry 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 diffe

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Versozialwissenschaftlichung des Sterbensation energies and transition properties of asymmetric two-site diradical models as the functions of diradical character using the valence configuration interaction method. Such asymmetric diradical systems are realized by symmetric diradical molecules under static electric fieldsand/or by diradical

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https://doi.org/10.1007/978-3-030-15831-6es, in static and resonant cases based on the diradical character dependences of excitation energies and properties of two-site symmetric and asymmetric diradical models with two electrons in two active orbitals. The analysis results highlight the differences of optical response properties between o

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https://doi.org/10.1007/978-3-531-91581-4s and singlet fission (SF) molecules—are summarized. The remaining problems to be solved for designing open-shell singlet NLO and SF materials are presented together with future possible extension of the present concept.

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Summary and Future Prospects,s and singlet fission (SF) molecules—are summarized. The remaining problems to be solved for designing open-shell singlet NLO and SF materials are presented together with future possible extension of the present concept.