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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anachronistic

Introduction,system. The diradical character, which is one of the quantum-chemically well-defined chemical indices and indicates the singlet open-shell nature, is employed for classification of arbitrary electronic structures into three categories, i.e., weak, intermediate and strong electron correlation regions

itinerary

Electronic Structures of Symmetric Diradical Systems,istry 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

脱毛

Electronic Structures of Asymmetric Diradical Systems,ation 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

骨

Diradical Character View of (Non)Linear Optical Properties,es, 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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chronology

Electronic Structures of Symmetric Diradical Systems,he ground- and excited states as well as for the excitation energies and transition properties based on symmetric two-site diradical models with different diradical characters using the valence configuration interaction method.

Nonporous

Diradical Character View of (Non)Linear Optical Properties,ic diradical models with two electrons in two active orbitals. The analysis results highlight the differences of optical response properties between open-shell and closed-shell molecular systems, and contribute to the construction of novel molecular design guidelines for highly efficient nonlinear optical systems.

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