The DV-Xα Molecular-Orbital Calculation Method (eBook)

Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim (Herausgeber)

eBook Download: PDF

2014 | 2015
X, 361 Seiten
Springer International Publishing (Verlag)
978-3-319-11185-8 (ISBN)

Infos

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.

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

Inhalt

The DV-X 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.- Comparative Study on Optical Properties of YPO4: Mn, Zr Phosphor by Experiment and Calculation.- Energy.- Expression of the Chemical Bond between Atoms in Hydrides and Oxides and Its.- Application to Materials Design.- Method for New Material Design in Dye-Sensitized Solar Cell.- Microscopic Approach to Water by Using the DV-X Method, and Some Innovative Applications.- Electronic structure and chemical bonding of Li1.1Nb0.9O2-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 C by DV-X Approach (II).- Wavelength of Luminescence and Energy Level.- Structure of Binuclear Copper(I) Complex.

Produkt-Details

• Erscheint lt. Verlag: 6.11.2014
• Zusatzinfo: X, 361 p. 205 illus., 59 illus. in color.
• Verlagsort: Cham
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie
• Themenwelt: Technik ► Maschinenbau
• Schlagworte: DFT • DV-X alpha method • DV-X alpha methods Material Science • DV-X alpha methods Spectroscopy • DV-X a method • Hartree-Fock-Slater method • Hartree-Fock-Slater Method for Materials Science • Inner-shell spectroscopy • Molecular Orbital Calculations • Quantum mechanics DV-X alpha methods
• ISBN-10: 3-319-11185-X / 331911185X
• ISBN-13: 978-3-319-11185-8 / 9783319111858