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Titolo: | The DV-Xα Molecular-Orbital Calculation Method / / edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim |
Pubblicazione: | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 |
Edizione: | 1st ed. 2015. |
Descrizione fisica: | 1 online resource (358 p.) |
Disciplina: | 541/.28 |
620.16 | |
Soggetto topico: | Chemistry, Physical and theoretical |
Spectroscopy | |
Metals | |
Theoretical and Computational Chemistry | |
Spectroscopy/Spectrometry | |
Metallic Materials | |
Persona (resp. second.): | IshiiTomohiko |
WakitaHisanobu | |
OgasawaraKazuyoshi | |
KimYang-Soo | |
Note generali: | Description based upon print version of record. |
Nota di bibliografia: | Includes bibliographical references at the end of each chapters and index. |
Nota di contenuto: | 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. . |
Sommario/riassunto: | 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. |
Titolo autorizzato: | DV-Xα Molecular-Orbital Calculation Method |
ISBN: | 3-319-11185-X |
Formato: | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione: | Inglese |
Record Nr.: | 9910298614103321 |
Lo trovi qui: | Univ. Federico II |
Opac: | Controlla la disponibilità qui |