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The DV-Xα Molecular-Orbital Calculation Method

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	The DV-Xα Molecular-Orbital Calculation Method/ edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim.
其他作者:	Ishii, Tomohiko.
面頁冊數:	X, 361 p. 205 illus., 59 illus. in color.online resource. :
Contained By:	Springer Nature eBook
標題:	Chemistry, Physical and theoretical. -
電子資源:	https://doi.org/10.1007/978-3-319-11185-8
ISBN:	9783319111858

The DV-Xα Molecular-Orbital Calculation Method
The DV-Xα Molecular-Orbital Calculation Method[electronic resource] /edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim. - 1st ed. 2015. - X, 361 p. 205 illus., 59 illus. in color.online resource.

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.

ISBN: 9783319111858

Standard No.: 10.1007/978-3-319-11185-8doiSubjects--Topical Terms:

557299
Chemistry, Physical and theoretical.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

The DV-Xα Molecular-Orbital Calculation Method
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