Geschäftskunden Kundenprogramme
Vor Ort
Merkzettel Warenkorb
  • Produktbild: A General SCF Theory
  • Produktbild: A General SCF Theory
Band 5

A General SCF Theory

Aus der Reihe Lecture Notes in Chemistry

Fr. 72.90

inkl. gesetzl. MwSt., Versandkostenfrei

Beschreibung

Produktdetails

Einband

Taschenbuch

Erscheinungsdatum

01.01.1978

Verlag

Springer Berlin

Seitenzahl

210

Maße (L/B/H)

23.5/15.5/1.3 cm

Gewicht

347 g

Auflage

Softcover reprint of the original 1st ed. 1978

Sprache

Englisch

ISBN

978-3-540-08535-5

Beschreibung

Produktdetails

Einband

Taschenbuch

Erscheinungsdatum

01.01.1978

Verlag

Springer Berlin

Seitenzahl

210

Maße (L/B/H)

23.5/15.5/1.3 cm

Gewicht

347 g

Auflage

Softcover reprint of the original 1st ed. 1978

Sprache

Englisch

ISBN

978-3-540-08535-5

Herstelleradresse

Springer-Verlag KG
Sachsenplatz 4-6
1201 Wien
AT

Email: GPSR Kontakt

Noch keine Bewertungen vorhanden

Verfassen Sie die erste Bewertung zu diesem Artikel

Helfen Sie anderen Kundinnen und Kunden durch Ihre Meinung.

Kundinnen und Kunden meinen

Bewertungen (0)
  • Produktbild: A General SCF Theory
  • Produktbild: A General SCF Theory
  • I. Historical Review.- 1. The Open Shell Development.- 2. The Multiconfigurational Scheme.- II. Electronic Energy, Fock Operators and Coupling Operators.- 1. Introduction.- 2. General Energy Expression.- 3. General Coulomb and Exchange Operators.- 4. Energy and Lagrangian Variation: Fock Operators and Euler Equations.- 5. Coupling Operator.- 6. Null Gradient Coupling Operator Part.- 7. Lagrange multipliers Hermitean Condition Coupling Operator Part.- 8. LCAO Form of Coupling Operator.- 9. Simplified Energy Forms. Monoconfigurational Open Shell.- 10. Closed Shell.- 11. Corollary.- III. Eigenspace Manipulations.- 1. Introduction.- 2. General Formalism.- 3. Unconditional Convergence in SCF Procedures: Level Shift Techniques.- 3.1. The Ordering Principle.- 3.2. Level Shift Technique in a General SCF Procedure.- 3.3. Koopman’s Theorem and Level Shifted Closed Shell Fock Operators.- 3.4. Final Remarks.- IV. Multiconfigurational Structure of Monoconfigurational SCF Procedures.- 1. Monoconfigurational Energy and Euler Equations.- 2. Results.- 3. Final Remarks.- V. Paired Excitation Multiconfigurational SCF.- 1. Closed Shell MCPESCF Theory.- 2. Complete MCPE Energy Expression.- 3. Two Electron Systems.- 4. MCPESCF Theory with an Invariant Closed Shell.- 5. Open Shell PEMCSCF.- 6. Special Cases.- VI. SCF Perturbation Theory.- 1. Perturbation Theory.- 1.1. General Scheme.- 1.2. Orthonormalization Conditions.- 1.3. Eigenvalue Corrections.- 1.4. Wigner’s Theorem.- 1.5. Eigenvector Corrections.- 1.6. Alternative Formalism.- 2. Open Shell SCF Theory.- 2.1. Energy.- 2.2. Eigenvector Corrections.- 2.3. Procedure.- 2.4. Closed Shell SCF Perturbation Theory.- 3. Interaction of Two Molecules as an Application Example.- 3.1. General Background.- 3.2. Variational Equations.- 3.3. Perturbational Scheme.- 3.4. Nature of the Interaction Energy.- 3.5. Electrostatic Molecular Potential.- VII. General Theory for Two and Three Electron Systems.- 1. Two Electron Systems.- 1.1. Singlet States.- 1.2. Triplet States.- 2. Three Electron Systems.- 2.1. Doublet States. Case A.- 2.2. Doublet States. Case B.- 2.3. Quadruplet States.- VIII. Approximate SCF Theories.- 1. Atomic Orbital Representation.- 1.1. Introduction.- 1.2. Representation of AO’s.- 1.3. Representation of Charge Density: Mulliken’s Gross Atomic Populations as a Natural Way of Charge Partitioning.- 1.4. Expectation Values of Monoelectronic Operators.- 1.5. SCF Theory and Energy Partitioning into Atomic Contributions.- 1.6. General Remarks.- 2. Decomposition of the Electronic Repulsion Matrix.- 3. Empirical Approximate Methods.- 4. Model Potentials: Huzinaga’s Approach.- IX. Miscellaneous Remarks.- 1. A Synthetic Approach.- 2. The Concept of Shell.- 3. Symmetry.- 4. Optimization of Non-Linear Parameters.- 5. Generalized Brillouin’s Theorem and Off-Diagonal Hermitean Conditions on Lagrange Multipliers.- 6. Error Analysis.- 7. Mathematical Structure of SCF.- X. The Problem of the Helium Atom First Excited Singlet State.- 1. A Possible Solution.- 2. The “Triplet Catastrophe”.- 3. Further Analysis of the “The Triplet Catastrophe”.- 4. Some Results on Monoconfigurational He SCF.- XI. Applications.- 1. Introduction.- 2. SCF Study of Water: Ground and Excited States.- 3. Paired Excitation Calculation on Water.- 4. Formaldehyde.- 5. Magnesium Oxyde.- 6. Nitrogen Dioxyde.- 7. Methanol.- 8. Diimine.- 9. Methylenimine.- 10. Glycine.- 11. Excited States of Some Molecules with C=O and C=N Bonds: INDO Procedure.- Appendix A: Monoconfigurational State Parameters.- Appendix B: Slater Rules.- Appendix C: Multiconfigurational Fock Operators.- Suggested Reading.- Bibliographical Survey.- A. Open Shell SCF Theory.- B. Multiconfigurational SCF Theory.