The DV-X Molecular-Orbital Calculation Method

This multi-author contributed volume contains chapters featuring the development of the DV-X 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.

Inhaltsverzeichnis

The DV-Xa Molecular Orbital Calculation Method and Recent Development.- 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 YPO₄: 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_1.1Nb_0.9O_2-y as a Negative Electrode Material for Lithium Secondary Batteries.- Chemical Bonding, Point Defects and Positron Lifetimes in FeSi₂ from First-Principles Calculations.- Structural Analysis of Al₂TiO₅ at Room Temperature and at 600 ºC by DV-Xa Approach (II).- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.

Über den Autor / die Autorin

Prof. Dr. Tomohiko ISHII is based at the Department of Advanced Materials Science Faculty of Engineering, Kagawa University, Japan. He has published 166 articles.Membership in Societies: The Physical Society of Japan The Chemical Society of Japan Japan Society of Coordination Chemistry The Society for Discrete Variational X Alpha

Zusammenfassung

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.

Produktdetails

• Mitarbeit: Tomohiko Ishii (Herausgeber), Yang-Soo Kim (Herausgeber), Kazuyoshi Ogasawara (Herausgeber), Kazuyoshi Ogasawara et al (Herausgeber), Hisanob Wakita (Herausgeber), Hisanobu Wakita (Herausgeber)
• Verlag: Springer, Berlin
• Sprache: Englisch
• Produktform: Fester Einband
• Erschienen: 01.01.2014
• EAN: 9783319111841
• ISBN: 978-3-31-911184-1
• Seiten: 361
• Abmessung: 163 mm x 242 mm x 19 mm
• Gewicht: 734 g
• Illustration: X, 361 p. 205 illus., 59 illus. in color.
• Themen: Naturwissenschaften, Medizin, Informatik, Technik > Chemie > Theoretische Chemie; B, Materialwissenschaft, Spektroskopie, Spektrochemie, Massenspektrometrie, Chemistry and Materials Science, spectroscopy, Metals technology / metallurgy, Metals, Metallic Materials, Metals and Alloys, Spectrum analysis, spectrochemistry, mass spectrometry, Spectroscopy/Spectrometry, Theoretical and Computational Chemistry, Chemistry, Physical and theoretical, Theoretical Chemistry