Excitation Energies and Properties of Open-Shell Singlet Molecules

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

  • Masayoshi┬áNakano

Part of the SpringerBriefs in Molecular Science book series (BRIEFSMOLECULAR)

Also part of the SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters book sub series (BRIEFSMAGNET)

Table of contents

  1. Front Matter
    Pages i-xii
  2. Masayoshi Nakano
    Pages 1-7
  3. Masayoshi Nakano
    Pages 79-112
  4. Masayoshi Nakano
    Pages 113-116
  5. Back Matter
    Pages 117-121

About this book

Introduction

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.

Keywords

Correlated Electronic Structures Diradical Character Nonlinear Optics Open-Shell Singlet Polycyclic Aromatic Hydrocarbons (PAHs) Singlet Fission

Authors and affiliations

  • Masayoshi┬áNakano
    • 1
  1. 1.Materials Engineering ScienceOsaka UniversityToyonakaJapan

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-319-08120-5
  • Copyright Information The Author(s) 2014
  • Publisher Name Springer, Cham
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-319-08119-9
  • Online ISBN 978-3-319-08120-5
  • Series Print ISSN 2191-5407
  • Series Online ISSN 2191-5415
  • About this book
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