04186nam 22006495 450 991029861410332120200630113924.03-319-11185-X10.1007/978-3-319-11185-8(CKB)3710000000277588(EBL)1965415(SSID)ssj0001386447(PQKBManifestationID)11884019(PQKBTitleCode)TC0001386447(PQKBWorkID)11350958(PQKB)10780452(DE-He213)978-3-319-11185-8(MiAaPQ)EBC1965415(PPN)18308926X(EXLCZ)99371000000027758820141106d2015 u| 0engur|n|---|||||txtccrThe DV-Xα Molecular-Orbital Calculation Method /edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim1st ed. 2015.Cham :Springer International Publishing :Imprint: Springer,2015.1 online resource (358 p.)Description based upon print version of record.3-319-11184-1 Includes bibliographical references at the end of each chapters and index.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.  .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.Chemistry, Physical and theoreticalSpectroscopyMetalsTheoretical and Computational Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C25007Spectroscopy/Spectrometryhttps://scigraph.springernature.com/ontologies/product-market-codes/C11020Metallic Materialshttps://scigraph.springernature.com/ontologies/product-market-codes/Z16000Chemistry, Physical and theoretical.Spectroscopy.Metals.Theoretical and Computational Chemistry.Spectroscopy/Spectrometry.Metallic Materials.541/.28620.16Ishii Tomohikoedthttp://id.loc.gov/vocabulary/relators/edtWakita Hisanobuedthttp://id.loc.gov/vocabulary/relators/edtOgasawara Kazuyoshiedthttp://id.loc.gov/vocabulary/relators/edtKim Yang-Sooedthttp://id.loc.gov/vocabulary/relators/edtBOOK9910298614103321DV-Xα Molecular-Orbital Calculation Method2779832UNINA