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The DV-Xα Molecular-Orbital Calculation Method de Tomohiko Ishii

The DV-Xα Molecular-Orbital Calculation Method

Editat de Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim
en Limba Engleză Hardback – 19 noi 2014
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.
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Specificații

ISBN-13: 9783319111841
ISBN-10: 3319111841
Pagini: 400
Ilustrații: X, 361 p. 205 illus., 59 illus. in color.
Dimensiuni: 155 x 235 x 20 mm
Greutate: 0.69 kg
Ediția:2015
Editura: Springer International Publishing
Colecția Springer
Locul publicării:Cham, Switzerland

Public țintă

Research

Cuprins

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 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 ºC by DV-Xa Approach (II).- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.
 

Notă biografică

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

Textul de pe ultima copertă

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.

Caracteristici

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