Excitation Energies and Properties of Open-Shell Singlet Molecules
Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission
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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...
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Article
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...
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Article
Theoretical Studies on the Second Hyperpolarizabilities of Trithiapentalene and Its Donor and Acceptor Disubstituted Species
We study the third-order optical nonlinearity for some interesting ϖ-conjugated systems involving sulfur (S) atoms. The static second hyperpolarizabilities (γ) for l, 6, 6a-trithiapentalene and its donor-and a...
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Article
Quantum Phase Dynamics of Interaction between Photon Field and Magnetic System: Effects of Magnetic Quantum Tunnelling
We investigate the dynamics of probability distributions of an initially one-mode coherent field interacting with a four-state molecular system, which is a single magnet with a tunneling across an anisotropic ...
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Article
Theoretical Study on the Second Hyperpolarizabilities for Small Radical Systems
We study the second hyperpolarizabilities (ɣ) for anion, neutral and cation radicals and find that magnitudes of ɣ (| ɣ |) of the radicals are sensitively influenced by features of each charged state. It is al...
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Article
Theoretical Study on Open-Shell Nonlinear Optical Systems
The static second hyperpolarizabilities (γ) of open-shell organic nonlinear optical (NLO) systems composed of singlet diradical molecules are investigated using ab initio molecular orbital (MO) and density fun...
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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...
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Article
Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water
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...
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Article
Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
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Article
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
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...
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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...
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Book
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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...
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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...
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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...
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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...
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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...
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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...
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Article
Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems
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...
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Article
Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals
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...
