Quantum chemical approach for organic ferromagnetic material design / Yuriko Aoki, Yuuichi Orimoto, Akira Imamura.
2017
QD462
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Title
Quantum chemical approach for organic ferromagnetic material design / Yuriko Aoki, Yuuichi Orimoto, Akira Imamura.
Author
Aoki, Yuriko.
ISBN
9783319498294 (electronic book)
3319498290 (electronic book)
3319498274
9783319498270
3319498290 (electronic book)
3319498274
9783319498270
Publication Details
Cham : Springer, 2017.
Language
English
Description
1 online resource.
Item Number
10.1007/978-3-319-49829-4 doi
Call Number
QD462
Dewey Decimal Classification
541/.28
Summary
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.
Bibliography, etc. Note
Includes bibliographical references.
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Access limited to authorized users.
Digital File Characteristics
text file PDF
Added Author
Orimoto, Yuuichi.
Imamura, Akira.
Imamura, Akira.
Series
SpringerBriefs in molecular science. Electrical and magnetic properties of atoms, molecules, and clusters.
Available in Other Form
Print version: 9783319498270
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