Details
The DV-Xα Molecular-Orbital Calculation Method
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96,29 € |
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| Verlag: | Springer |
| Format: | |
| Veröffentl.: | 06.11.2014 |
| ISBN/EAN: | 9783319111858 |
| Sprache: | englisch |
Dieses eBook enthält ein Wasserzeichen.
Beschreibungen
This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
<p>The DV-Xa Molecular Orbital Calculation Method and Recent Development<b>.- </b>Algebraic Molecular Orbital Theory.- Analytical Expression of Molecular Integrals over Slater-Type Functions for Generating their Polynomial Expressions.- Atom-Atom Interaction Potential from the Gaussian Quadrature Method and Classical Molecular Dynamics.- Comparison of Contributions to Interatomic Interactions between Covalent and Ionic Bonds from Total Energy Calculations.- Total Energy Calculation by DV-Xa Method and Its Accuracy.- Energy Expression of the Chemical Bond between Atoms in Hydrides and Oxides and Its Application to Materials Design.- Comparative Study on Optical Properties of YPO<sub>4</sub>: Mn, Zr Phosphor by Experiment and Calculation.- Applications of DV-Xa Method for New Material Design in Dye-Sensitized Solar Cell.- Microscopic Approach to Water by Using the DV-Xa Method, and Some Innovative Applications.- Electronic Structure and Chemical Bonding of Li<sub>1.1</sub>Nb<sub>0.9</sub>O<sub>2-y</sub> as a Negative Electrode Material for Lithium Secondary Batteries.- Chemical Bonding, Point Defects and Positron Lifetimes in FeSi<sub>2</sub> from First-Principles Calculations.- Structural Analysis of Al<sub>2</sub>TiO<sub>5</sub> at Room Temperature and at 600 ºC by DV-Xa Approach (II).- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.<b></b></p><p> </p>
<p>Prof. Dr. Tomohiko ISHII is based at the Department of Advanced Materials Science <br>Faculty of Engineering, Kagawa University, Japan. He has published 166 articles.</p><p>Membership in Societies: <br>The Physical Society of Japan <br>The Chemical Society of Japan <br>Japan Society of Coordination Chemistry <br>The Society for Discrete Variational X Alpha</p><p>
This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-Xα Societies. This book is aimed at individuals working in Quantum Chemistry.
Includes advanced reviews on the DV-Xa method Describes future applications in materials science and spectroscopy Features historical developments Contributors from academia and industry a method Contributors from academia and industry Includes supplementary material: sn.pub/extras
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