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  1. No Access

    Book

    Excitation Energies and Properties of Open-Shell Singlet Molecules

    Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission

    Masayoshi Nakano in SpringerBriefs in Molecular Science (2014)

  2. No Access

    Chapter

    Introduction

    The concept of “diradical character based design” for efficient functional substances is introduced using the dissociation process of a . The , which is one of the quantum-chemically well-defined chemical in...

    Masayoshi Nakano in Excitation Energies and Properties of Open-Shell Singlet Molecules (2014)

  3. No Access

    Chapter

    Summary and Future Prospects

    The for efficient functional substances—highly efficient open-shell singlet nonlinear optical (NLO) systems and molecules—are summarized. The remaining problems to be solved for designing and SF materi...

    Masayoshi Nakano in Excitation Energies and Properties of Open-Shell Singlet Molecules (2014)

  4. No Access

    Chapter

    Electronic Structures of Asymmetric Diradical Systems

    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 of asymmetric as...

    Masayoshi Nakano in Excitation Energies and Properties of Open-Shell Singlet Molecules (2014)

  5. No Access

    Chapter

    Diradical Character View of Singlet Fission

    Singlet fission is one of the internal conversion process in which a splits into two triplet excitons having long . This phenomenon is expected to be useful for significantly improving the efficiency in o...

    Masayoshi Nakano in Excitation Energies and Properties of Open-Shell Singlet Molecules (2014)

  6. No Access

    Chapter

    Electronic Structures of Symmetric Diradical Systems

    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 thi...

    Masayoshi Nakano in Excitation Energies and Properties of Open-Shell Singlet Molecules (2014)

  7. No Access

    Chapter

    Diradical Character View of (Non)Linear Optical Properties

    In this chapter, we clarify the diradical character dependences of (hyper)polarizabilities, which are molecular origins of (non)linear optical responses, in static and resonant cases based on the diradical cha...

    Masayoshi Nakano in Excitation Energies and Properties of Open-Shell Singlet Molecules (2014)