Excitation energies and properties of open-shell singlet molecules : applications to a new class of molecules for nonlinear optics and singlet fission
著者
書誌事項
Excitation energies and properties of open-shell singlet molecules : applications to a new class of molecules for nonlinear optics and singlet fission
（Springer briefs in molecular science / series editor, Seth C. Rasmussen, . Electrical and magnetic properties of Atoms,
Springer, c2014
- : pbk
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
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.
目次
Introduction.- Electronic Structures of Symmetric Diradical Systems.- Electronic Structures of Asymmetric Diradical Systems.- Diradical Character View of (Non)linear Optical Properties.- Diradical Character View of Singlet Fission.- Summary.
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