Notes on molecular orbital calculations
β John D Roberts
π Library
π
1961
π New York, W.A. Benjamin
π English
β¦ LIBER β¦
π
The DV-XΞ± Molecular-Orbital Calculation Method
β Scribed by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim (eds.)
- Publisher
- Springer International Publishing
- Year
- 2015
- Tongue
- English
- Leaves
- 358
- Edition
- 1
- Category
- Library
β¬ Acquire This Volume
No coin nor oath required. For personal study only.
β¦ Synopsis
This multi-author contributed volume contains chapters featuring the development of the DV-XΞ± 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.
β¦ Table of Contents
Front Matter....Pages i-x
Front Matter....Pages 1-1
The DV-XΞ± Molecular Orbital Calculation Method and Recent Development....Pages 3-23
Front Matter....Pages 25-25
Algebraic Molecular Orbital Theory....Pages 27-47
Analytical Expression of Molecular Integrals over Slater-Type Functions for Generating Their Polynomial Expressions....Pages 49-106
Atom-Atom Interaction Potential from the Gaussian Quadrature Method and Classical Molecular Dynamics....Pages 107-133
Comparison of Contributions to Interatomic Interactions Between Covalent and Ionic Bonds from Total Energy Calculations....Pages 135-139
Total Energy Calculation by DV-XΞ± Method and Its Accuracy....Pages 141-181
Energy Expression of the Chemical Bond Between Atoms in Hydrides and Oxides and Its Application to Materials Design....Pages 183-213
Front Matter....Pages 215-215
Comparative Study on Optical Properties of YPO 4 : Mn, Zr Phosphor by Experiment and Calculation....Pages 217-235
Applications of DV-XΞ± Method for New Material Design in Dye-Sensitized Solar Cell....Pages 237-256
Microscopic Approach to Water by Using the DV-XΞ± Method, and Some Innovative Applications....Pages 257-289
Electronic Structure and Chemical Bonding of Li 1.1 Nb 0.9 O 2βy as a Negative Electrode Material for Lithium Secondary Batteries....Pages 291-301
Chemical Bonding, Point Defects and Positron Lifetimes in FeSi 2 from First-Principles Calculations....Pages 303-323
Structural Analysis of Al 2 TiO 5 at Room Temperature and at 600 Β°C by DV-XΞ± Approach (II)....Pages 325-332
Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex....Pages 333-357
Back Matter....Pages 359-361
β¦ Subjects
Theoretical and Computational Chemistry; Spectroscopy/Spectrometry; Metallic Materials
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