The DV-X[alpha] molecular-orbital calculation method. ([2014])
- Record Type:
- Book
- Title:
- The DV-X[alpha] molecular-orbital calculation method. ([2014])
- Main Title:
- The DV-X[alpha] molecular-orbital calculation method
- Further Information:
- Note: Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim, editors.
- Editors:
- Ishii, Tomohiko
Wakita, Hisanobu
Ogasawara, Kazuyoshi
Kim, Yang-Soo - Contents:
- 1.4.2.1 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. 2.3 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. 3.2.1.1 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 of1.4.2.1 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. 2.3 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. 3.2.1.1 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. 3.2.1.14 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. … (more)
- Publisher Details:
- Cham : Springer
- Publication Date:
- 2014
- Copyright Date:
- 2015
- Extent:
- 1 online resource (x, 361 pages), illustrations (some color)
- Subjects:
- 541/.28
Chemistry
Molecular orbitals -- Mathematical models
Spectroscopy
Materials
Science -- Spectroscopy & Spectrum Analysis
Technology & Engineering -- Material Science
Spectrum analysis, spectrochemistry, mass spectrometry
Metals technology / metallurgy
Science -- Chemistry -- Physical & Theoretical
Quantum & theoretical chemistry
Electronic books - Languages:
- English
- ISBNs:
- 9783319111858
- Related ISBNs:
- 331911185X
9783319111841 - Notes:
- Note: Online resource; title from PDF title page (SpringerLink, viewed December 9, 2014).
- Access Rights:
- Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
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- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD.DS.354180
- Ingest File:
- 03_016.xml