The DV-Xα Molecular-Orbital Calculation Method

ISBN-13: 9783319111841 / Angielski / Twarda / 2014 / 361 str.

Tomohiko Ishii; Hisanobu Wakita; Kazuyoshi Ogasawara

Opis

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.

Spis treści

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.

O autorze

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

Blurb

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.