The DV-Xα molecular-orbital calculation method
著者
書誌事項
The DV-Xα molecular-orbital calculation method
Springer, c2015
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
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.
目次
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.
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