Quantum Chemical Approach for Organic Ferromagnetic Material Design

ISBN-13: 9783319498270 / Angielski / Miękka / 2017 / 138 str.

Yuriko Aoki; Yuuichi Orimoto; Akira Imamura

Opis

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

O autorze

Yuriko Aoki is a Professor at the Department of Energy and Material Sciences, Kyushu University (Japan). She is also a guest professor at the South China Normal University, Guangzhou, China. Prof. Aoki published more than 140 scientific articles in peer-reviewed journals and contributed to several books. Her current research focuses on the application of highly accurate order-N computational method for gigantic systems and on the material design for nano-bio systems.

Yuuichi Orimoto is working as an Assistant Professor at the Green Asia education center, Kyushu University (Japan), after several postdoctoral stages and defending his PhD in Chemistry at Hiroshima University in 2003. 

Akira Imamura was born in 1934, Shiga Prefecture, Japan. After his retirement as Professor of Physical Chemistry from Hiroshima University, he was involved in educational and administrational issues at Hiroshima Kokusai Gakuin University. Professor Imamura has been a pioneering researcher in the development and application of quantum mechanical methods for large systems. Initially, he developed semiempirical methods for analysis of organic molecule and large bio-systems and extended them in collaboration with other scientists, especially in molecular biophysics field.

Blurb

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.

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