Book Name: | [PDF] Quantum Chemical Approach for Organic Ferromagnetic Material Design by Yuriko, Yuuichi and Akira |
Category: | Physical Chemistry |
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Quantum Chemical Approach for Organic Ferromagnetic Material Design by Yuriko, Yuuichi and Akira
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Book Description:
This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Hückel to ab initio levels of theory. Most of the content describes the authors’ approach to identify simple and efficient guidelines for magnetic design, which have not been described in other books. Individual chapters cover quantum chemistry methods that may be used to find hydrocarbon systems with degenerate non-bonding molecular orbitals that interact with each other, to identify high-spin-preferred systems using an analytical index that allows for simple design of high-spin systems as well as to analyze the effect of high-spin stability through orbital interactions. The extension of these methods to large systems is discussed.This book is a valuable resource for students and researchers who are interested in quantum chemistry related to magnetic property.
Title: Quantum Chemical Approach for Organic Ferromagnetic Material Design
Editor: Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
Edition: 1st, Brief
Publisher : Springer Publication
Length: 151 pages
Size: 6.50 MB
Language: English
Quantum Chemical Approach for Organic Ferromagnetic Material Design
Author(s): Yuriko Aoki, Yuuichi Orimoto, Akira Imamura (auth.)
Series: SpringerBriefs in Molecular Science
Publisher: Springer International Publishing, Year: 2017
ISBN: 978-3-319-49827-0
[PDF] Quantum Chemical Approach for Organic Ferromagnetic Material Design by Yuriko, Yuuichi and Akira Table Of Contents
Front Matter….Pages i-xvi
Survey of Organic Magnetism….Pages 1-30
Nonbonding Molecular Orbital Method and Mathematical Proof for Disjoint/Non-disjoint Molecules….Pages 31-59
Simple High-Spin Index L ij for Ferromagnetic Organic Molecules….Pages 61-99
Through-Space/Bond Interaction Analysis of Ferromagnetic Interactions….Pages 101-120
O(N) Ab Initio Open-Shell MMELG-PCM Method and Its Application to Radical Polymers….Pages 121-135
Conclusions and Future Prospects….Pages 137-138
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