Quantum Chemical Approach for Organic Ferromagnetic Material Design 1st Edition Yuriko Aoki 3319498290 9783319498294

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Product details:

• ISBN 10: 3319498290
• ISBN 13: 9783319498294
• Author: Yuriko Aoki

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.

Table of contents:

1 Survey of Organic Magnetism

2 Nonbonding Molecular Orbital Method and Mathematical Proof for Disjoint/Non-disjoint Molecules

3 Simple High-Spin Index Lij for Ferromagnetic Organic Molecules

4 Through-Space/Bond Interaction Analysis of Ferromagnetic Interactions

5 O(N) Ab Initio Open-Shell MMELG-PCM Method and Its Application to Radical Polymers

6 Conclusions and Future Prospects

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