The DV-Xα Molecular-Orbital Calculation Method

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 Ko...

Πλήρης περιγραφή

Λεπτομέρειες βιβλιογραφικής εγγραφής
Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
Άλλοι συγγραφείς: Ishii, Tomohiko (Επιμελητής έκδοσης), Wakita, Hisanobu (Επιμελητής έκδοσης), Ogasawara, Kazuyoshi (Επιμελητής έκδοσης), Kim, Yang-Soo (Επιμελητής έκδοσης)
Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
Γλώσσα:English
Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2015.
Θέματα:
Διαθέσιμο Online:Full Text via HEAL-Link
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024 7 |a 10.1007/978-3-319-11185-8  |2 doi 
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245 1 4 |a The DV-Xα Molecular-Orbital Calculation Method  |h [electronic resource] /  |c edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim. 
264 1 |a Cham :  |b Springer International Publishing :  |b Imprint: Springer,  |c 2015. 
300 |a X, 361 p. 205 illus., 59 illus. in color.  |b online resource. 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
347 |a text file  |b PDF  |2 rda 
505 0 |a 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.  . 
520 |a 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. 
650 0 |a Chemistry. 
650 0 |a Spectroscopy. 
650 0 |a Chemistry, Physical and theoretical. 
650 0 |a Metals. 
650 1 4 |a Chemistry. 
650 2 4 |a Theoretical and Computational Chemistry. 
650 2 4 |a Spectroscopy/Spectrometry. 
650 2 4 |a Metallic Materials. 
700 1 |a Ishii, Tomohiko.  |e editor. 
700 1 |a Wakita, Hisanobu.  |e editor. 
700 1 |a Ogasawara, Kazuyoshi.  |e editor. 
700 1 |a Kim, Yang-Soo.  |e editor. 
710 2 |a SpringerLink (Online service) 
773 0 |t Springer eBooks 
776 0 8 |i Printed edition:  |z 9783319111841 
856 4 0 |u http://dx.doi.org/10.1007/978-3-319-11185-8  |z Full Text via HEAL-Link 
912 |a ZDB-2-CMS 
950 |a Chemistry and Materials Science (Springer-11644)