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Quantum Chemical Approach for Organic Ferromagnetic Material Design. 1st ed. 2017

Quantum Chemical Approach for Organic Ferromagnetic Material Design. 1st ed. 2017

・ISBN 978-3-319-49827-0 paper EUR 54.99

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お気に入り
著者・編者Aoki, Yuriko / Orimoto, Yuuichi / Imamura, Akira,
シリーズ (SpringerBriefs in Molecular Science)
出版社 (Springer International Publishing AG, SZ)
出版年月2017
ページ数138 pp.
言語ENG
ニュース番号<A05-49702>

解説

This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Hueckel 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.