Quantum Computational Chemistry Modelling and Calculation for Functi
This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is
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Quantum Computational Chemistry Modelling and Calculation for Functional Materials
Quantum Computational Chemistry
Taku Onishi
Quantum Computational Chemistry Modelling and Calculation for Functional Materials
123
Taku Onishi CTCC, Department of Chemistry University of Oslo Oslo Norway and Department of Applied Physics Osaka University Osaka Japan and CUTE Mie University Mie Japan
ISBN 978-981-10-5932-2 DOI 10.1007/978-981-10-5933-9
ISBN 978-981-10-5933-9
(eBook)
Library of Congress Control Number: 2017947029 © Springer Nature Singapore Pte Ltd. 2018 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, express or implied, with respect to the material contained herein or for any errors or omissions that may have been made. The publisher remains neutral with regard to jurisdictional claims in published maps and institutional affiliations. Printed on acid-free paper This Springer imprint is published by Springer Nature The registered company is Springer Nature Singapore Pte Ltd. The registered company address is: 152 Beach Road, #21-01/04 Gateway East, Singapore 189721, Singapore
Preface
This book is written for both theoretical and experimental scientist (chemists and physicists) to help understand chemical bonding and electronic structure, from the viewpoint of molecular orbital theory. A long time ago, quantum theory was applied to very simple atoms. To connect quantum theory with complex systems, there were many research activities in the fields of quantum chemistry and physics: the Bohr model, wave-function, Schrödinger’s equation, the Hartree-Fock method, Mulliken charge density analysis, density functional theory, etc. Due to this research, we are now able to perform molecular orbital calculations from small molecules through to advanced materials including transition metals. In this book, chemical bonding and electronic structure are explained with the use of concrete calculation results, density functional theory, and coupled cluster methods. In Part I the theoretical background of quantum chemistry is clearly explained. In Part II we introduce molecular orbital analysis of atoms and
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