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000724801 020__ $$a9783319111858$$qelectronic book
000724801 020__ $$a331911185X$$qelectronic book
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000724801 0247_ $$a10.1007/978-3-319-11185-8$$2doi
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000724801 24504 $$aThe DV-X[alpha] molecular-orbital calculation method$$h[electronic resource] /$$cTomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim, editors.
000724801 264_1 $$aCham :$$bSpringer,$$c[2014]
000724801 264_4 $$c©2015
000724801 300__ $$a1 online resource (x, 361 pages) :$$billustrations (some color)
000724801 336__ $$atext$$btxt$$2rdacontent
000724801 337__ $$acomputer$$bc$$2rdamedia
000724801 338__ $$aonline resource$$bcr$$2rdacarrier
000724801 500__ $$a"This proceedings, entitled The DV-Xa Molecular-Orbital Calculation Method is published in commemoration of the international symposium of the "Sixth International Conference on the DV-Xa Method (DV-Xa 2010) and the 23rd DV-Xa Annual Meeting", held in Daejeon, Korea at the KSBI on August 4-6 in 2010."
000724801 500__ $$aIncludes index.
000724801 5050_ $$aForeword; Preface; Contents; Part I: Fundamentals; Chapter 1: The DV-Xα Molecular Orbital Calculation Method and Recent Development; 1.1 Introduction; 1.2 Total Energy Calculation; 1.3 Relativistic DVME Method; 1.4 Recent Application of the DV-Xα Method; 1.4.1 Electronic State of Mobile Li Ions in Super-Ionic Conductors; 1.4.1.1 Introduction; 1.4.1.2 Li3N Crystal; 1.4.1.3 Model Cluster of Mobile Li Ion in Li3N Crystal; 1.4.1.4 Local Cluster Energy of Mobile Li Ion; 1.4.1.5 Bonding Nature and Li Ion Movement; 1.4.1.6 Conclusion; 1.4.2 Electronic States of Lanthanide Ions in Phosphate Glasses
000724801 5058_ $$a1.4.2.1 Introduction1.4.2.2 Fluorescence Spectra of Pr3+ Ion in Phosphate Glass; 1.4.2.3 Fluorescence Spectra of Tb3+ Ion in Phosphate Glass; 1.4 Conclusion; References; Part II: Recent Theoretical Progress; Chapter 2: Algebraic Molecular Orbital Theory; 2.1 Introduction; 2.1.1 Multivariable Problem; 2.1.2 Variational Principle; 2.1.3 Trial Functions and Molecular Integrals; 2.1.4 SCF Method; 2.1.5 Nonadiabatic Process; 2.1.6 Aim of Our Study; 2.2 Theory; 2.2.1 Polynomial Expression of Molecular Integrals; 2.2.2 Total Electronic Energy; 2.2.3 Extension in the Variational Principle
000724801 5058_ $$a2.3 Discussion2.3.1 Multivariable Theory for Chemistry; 2.3.2 Polynomial Expression of Molecular Integrals over STFs; 2.3.3 Advantage of Extension of the Variational Principle; 2.3.4 Advantage in Calculation of Electron Correlation; 2.3.5 Integer Variables in Quantum Chemistry; 2.3.6 Advantage of Polynomial Equation; 2.3.7 Advantage in the Born-Oppenheimer Approximation; 2.3 Conclusion; References; Chapter 3: Analytical Expression of Molecular Integrals over Slater-Type Functions for Generating Their Polynomial Expressions; 3.1 Introduction; 3.2 General Formulation; 3.2.1 Preliminaries
000724801 5058_ $$a3.2.1.1 The Coordinate System3.2.1.2 Slater-Type Function; 3.2.1.3 Molecular Integrals Discussed in This Article; 3.2.1.4 Coordinate System of Integration; 3.2.1.5 Change of Variable for Two Center Integration; 3.2.1.6 Domain of Integration; 3.2.1.7 One-Center Charge Density Centered on A; 3.2.1.8 Transfer of Origin of Spherical Harmonics from B to A; 3.2.1.9 Two-Center Charge Density Centered on A and B; 3.2.1.10 One-Center Charge Density Centered on B; 3.2.1.11 Two-Center Integration; 3.2.1.12 Two-Center Charge Density with Jacobian; 3.2.1.13 Short Summary
000724801 5058_ $$a3.2.1.14 Formulas Frequently Used for the Calculation of Molecular Integrals3.2.2 One-Electron Integral; 3.2.2.1 One-Center Integral; Overlap Integral; Kinetic Energy Integral; Nuclear Attraction Energy Integral; 3.2.2.2 Two-Center Integral; Overlap Integral; Kinetic Energy Integral; Nuclear Attraction Energy Integral; Electron Repulsion Integral; Potential by the Second Electron; One-Center Electron Repulsion Integral; Two-Center Electron Repulsion Integral; Partial Potential Integral of Order l and m; Integration over phi
000724801 506__ $$aAccess limited to authorized users.
000724801 520__ $$aThis multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
000724801 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed December 9, 2014).
000724801 650_0 $$aMolecular orbitals$$xMathematical models.
000724801 7001_ $$aIshii, Tomohiko,$$eeditor.
000724801 7001_ $$aWakita, Hisanobu,$$eeditor.
000724801 7001_ $$aOgasawara, Kazuyoshi,$$eeditor.
000724801 7001_ $$aKim, Yang-Soo,$$eeditor.
000724801 77608 $$iPrint version:$$aIshii, Tomohiko$$tThe DV-Xα Molecular-Orbital Calculation Method$$dCham : Springer International Publishing,c2014$$z9783319111841
000724801 852__ $$bebk
000724801 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-319-11185-8$$zOnline Access$$91397441.1
000724801 909CO $$ooai:library.usi.edu:724801$$pGLOBAL_SET
000724801 980__ $$aEBOOK
000724801 980__ $$aBIB
000724801 982__ $$aEbook
000724801 983__ $$aOnline
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