Excitation Energies and Properties of Open-Shell Singlet Molecules

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

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Technology, Material Science
Cover of the book Excitation Energies and Properties of Open-Shell Singlet Molecules by Masayoshi Nakano, Springer International Publishing
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Author: Masayoshi Nakano ISBN: 9783319081205
Publisher: Springer International Publishing Publication: August 2, 2014
Imprint: Springer Language: English
Author: Masayoshi Nakano
ISBN: 9783319081205
Publisher: Springer International Publishing
Publication: August 2, 2014
Imprint: Springer
Language: English

This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.

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This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.

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