Excitation Energies and Properties of Open-Shell Singlet Molecules
Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission
Article
Many qualitative structure–property correlations between diradical character and emerging molecular properties are known. For example, the increase of diradical character further decreases the singlet–triplet ...
Chapter
This chapter theoretically explains the electronic structures of open-shell singlet systems with a wide range of open-shell (diradical) characters. The definition of diradical character and its correlation to ...
Article
The consequence of unpaired electrons in organic molecules has fascinated and confounded chemists for over a century. The study of open-shell molecules has been rekindled in recent years as new synthetic metho...
Article
Using a two-site valence configuration interaction model, we reveal the diradical character (y) dependences of the third-harmonic generation (THG) spectra of singlet diradicaloids, which are described by the phot...
Book
Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission
Chapter
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...
Chapter
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...
Chapter
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...
Chapter
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...
Chapter
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...
Chapter
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...
Chapter and Conference Paper
The intermonomer interaction effect on electromagnetically induced transparency (EIT) in dipole-coupled dimer models with different orientations and intermonomer distances is investigated. The absorption prope...
Article
Article
We have developed a method for analyzing the (hyper)polarizabilities of open-shell molecular systems. This method employs the (hyper)polarizability densities based on the natural orbitals and occupation number...
Article
The reaction mechanism for the dehydration of 1,4-butanediol in hot water has been investigated by means of the hybrid quantum mechanical/molecular mechanical approach combined with the theory of energy repres...
Chapter
A recent development to compute free energy changes associated with chemical processes in condensed phase has been reviewed. The methodology is based on the hybrid quantum mechanical/molecular mechanical (QM/M...