Ishii / Wakita / Ogasawara The DV-Xa Molecular-Orbital Calculation Method

2015
ISBN: 978-3-319-11185-8
Verlag: Springer International Publishing
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 361 Seiten, eBook

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

Zielgruppe

Research

Autoren/Hrsg.

Ishii, Tomohiko

Wakita, Hisanobu

Ogasawara, Kazuyoshi

Kim, Yang-Soo

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 YPO 4 : 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 1.1 Nb 0.9 O 2-y as a Negative Electrode Material for Lithium Secondary Batteries.- Chemical Bonding, Point Defects and Positron Lifetimes in FeSi 2 from First-Principles Calculations.- Structural Analysis of Al 2 TiO 5 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 Autor(innen)

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