QUANTUM CHEMISTRY – MOLECULES FOR INNOVATIONS

Molecules, small structures composed of atoms, are essential substances for lives.However, we didn’t have the clear answer to the following questions until the 1920s:why molecules can exist in stable as rigid networks between atoms, and whymolecules can change into different types of molecules. The most important event forsolving the puzzles is the discovery of the quantum mechanics. Quantum mechanics isthe theory for small particles such as electrons and nuclei, and was applied tohydrogen molecule by Heitler and London at 1927. The pioneering work led to theclear explanation of the chemical bonding between the hydrogen atoms. This is thebeginning of the...
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QUANTUM CHEMISTRY – MOLECULES FOR INNOVATIONSQUANTUM CHEMISTRY – MOLECULES FOR INNOVATIONS Edited by Tomofumi TadaQuantum Chemistry – Molecules for InnovationsEdited by Tomofumi TadaPublished by InTechJaneza Trdine 9, 51000 Rijeka, CroatiaCopyright © 2012 InTechAll chapters are Open Access distributed under the Creative Commons Attribution 3.0license, which allows users to download, copy and build upon published articles even forcommercial purposes, as long as the author and publisher are properly credited, whichensures maximum dissemination and a wider impact of our publications. After this workhas been published by InTech, authors have the right to republish it, in whole or part, inany publication of which they are the author, and to make other personal use of thework. Any republication, referencing or personal use of the work must explicitly identifythe original source.As for readers, this license allows users to download, copy and build upon publishedchapters even for commercial purposes, as long as the author and publisher are properlycredited, which ensures maximum dissemination and a wider impact of our publications.NoticeStatements and opinions expressed in the chapters are these of the individual contributorsand not necessarily those of the editors or publisher. No responsibility is accepted for theaccuracy of information contained in the published chapters. The publisher assumes noresponsibility for any damage or injury to persons or property arising out of the use of anymaterials, instructions, methods or ideas contained in the book.Publishing Process Manager Sasa LeporicTechnical Editor Teodora SmiljanicCover Designer InTech Design TeamFirst published March, 2012Printed in CroatiaA free online edition of this book is available at www.intechopen.comAdditional hard copies can be obtained from orders@intechopen.comQuantum Chemistry – Molecules for Innovations, Edited by Tomofumi Tada p. cm.ISBN 978-953-51-0372-1Contents Preface IX Part 1 Theories in Quantum Chemistry 1 Chapter 1 Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Method 3 Masoud Saravi and Seyedeh-Razieh Mirrajei Chapter 2 Composite Method Employing Pseudopotential at CCSD(T) Level 11 Nelson Henrique Morgon Part 2 Electronic Structures and Molecular Properties 23 Chapter 3 Quantum Chemical Calculations for some Isatin Thiosemicarbazones 25 Fatma Kandemirli, M. Iqbal Choudhary, Sadia Siddiq, Murat Saracoglu, Hakan Sayiner, Taner Arslan, Ayşe Erbay and Baybars Köksoy Chapter 4 Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA: A Novel Quantum-Chemical Insight into the Classical Understanding 59 Olha O. Brovarets’, Iryna M. Kolomiets’ and Dmytro M. Hovorun Chapter 5 Quantum Chemistry and Chemometrics Applied to Conformational Analysis 103 Aline Thaís Bruni and Vitor Barbanti Pereira Leite Part 3 Molecules to Nanodevices 131 Chapter 6 Quantum Transport and Quantum Information Processing in Single Molecular Junctions 133 Tomofumi TadaVI Contents Chapter 7 Charge Carrier Mobility in Phthalocyanines: Experiment and Quantum Chemical Calculations 159 Irena Kratochvilova Chapter 8 Theoretical Study for High Energy Density Compounds from Cyclophosphazene 175 Kun Wang, Jian-Guo Zhang, Hui-Hui Zheng, Hui-Sheng Huang and Tong-Lai ZhangPrefaceMolecules, small structures composed of atoms, are essential substances for lives.However, we didn’t have the clear answer to the following questions until the 1920s:why molecules can exist in stable as rigid networks between atoms, and whymolecules can change into different types of molecules. The most important event forsolving the puzzles is the discovery of the quantum mechanics. Quantum mechanics isthe theory for small particles such as electrons and nuclei, and was applied tohydrogen molecule by Heitler and London at 1927. The pioneering work led to theclear explanation of the chemical bonding between the hydrogen atoms. This is thebeginning of the quantum chemistry. Since then, quantum chemistry has been animportant theory for the understanding of molecular properties such as stability,reactivity, and applicability for devices.Quantum chemistry has now two main styles: (i) the precise picture (computations)and (ii) simple picture (modeling) for describing molec ...