The DV-Xα Molecular-Orbital Calculation Method

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

Buch | Softcover

X, 361 Seiten

2016 | 1. Softcover reprint of the original 1st ed. 2015
Springer International Publishing (Verlag)
978-3-319-36437-7 (ISBN)

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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.

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

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.

Erscheinungsdatum	03.08.2016
Zusatzinfo	X, 361 p. 205 illus., 59 illus. in color.
Verlagsort	Cham
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Analytische Chemie
	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Technik ► Maschinenbau
Schlagworte	Chemistry and Materials Science • 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 • Metallic materials • Molecular Orbital Calculations • Quantum mechanics DV-X alpha methods • Spectroscopy/Spectrometry • theoretical and computational chemistry
ISBN-10	3-319-36437-5 / 3319364375
ISBN-13	978-3-319-36437-7 / 9783319364377
Zustand	Neuware