-
Chapter
Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint
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 ...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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...
-
Chapter and Conference Paper
Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models
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...
-
Chapter
A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics
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...
-
Chapter
Rayleigh Wave Scattering at Wedge Corners with Major Wedge Angles
Theoretical calculations were performed on reflected and transmitted Rayleigh waves and scattered body waves, in the case where a two-dimensional Rayleigh wave is incident to a wedge-shaped medium having a wed...