Advances in Quantum Chemistry
Academic Press
Published on 30. March 1973
456 pages
978-0-08-058232-0 (ISBN)
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Advances in Quantum Chemistry
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Per-Olov Lowden
Advances in Quantum Chemistry: v. 7
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12/1973
Academic Press
€93.00
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Content
- Front Cover
- Advances in Quantum Chemistry, Volume 7
- Copyright Page
- CONTENTS
- List of Contributors
- Preface
- Contents of Previous Volumes
- Chapter 1. Rotation and Translation of Regular and Irregular Solid Spherical Harmonics
- I. Introduction
- II. Solid Spherical Harmonics
- III. Transformation of Spherical Harmonics under Rotations
- IV. Transformation of Solid Spherical Harmonics under Translation
- Appendix: List of Some Notations
- References
- Chapter 2. Molecular Integrals between Real and between Complex Atomic Orbitals
- I. Introduction
- II. Integrals between Real MO's Represented by Integrals between Complex AO's
- III. Integrals between Real MO's Represented by Integrals between Real AO's
- IV. Integrals between Real MO's Represented by Integrals between Real and Imaginary Parts of Complex Charge Distributions
- V. Overlap Integrals between Real MO's
- References
- Chapter 3. The Symmetric Groups and Calculation of Energies of n-Electron Systems in Pure Spin States
- I. Introduction
- II. Representations of Sn, Young Operators, and the Variational Problem
- III. Mathematical Properties of ?NaPaNaF
- IV. Symmetry Adaptation of Spin Functions
- V. The Complete Antisymmetric Space-Spin Wave Function
- VI. Conclusion
- References
- Chapter 4. Scattered-Wave Theory of the Chemical Bond
- I. Introduction
- II. The SCF-Xa Scattered-Wave Method
- III. Application to Polyatomic Molecules
- IV. Applications to Deep-Level Impurities in Semiconductors
- V. Applications to Metal Bonding in Enzymes and Proteins
- Vl. Discussion
- Appendix : Derivation of Scattered-Wave Expansion Theorems
- References
- Chapter 5. Projection Operators in Hartree-Fock Theory
- I. Introduction
- II. The Properties of Virtual Orbitals
- III. Mathematical Background
- IV. Theory of Separability of Many-Electron Systems
- V. Concluding Remarks
- Appendix
- References
- Chapter 6. An Analytic Independent Particle Model for Atoms
- I. Initial Studies
- I. Introduction
- II. Analytic Representations of the Thomas-Fermi Potential
- III. The Phenomenological Model of GSZ
- IV. The Relativistic IPM Model
- V. The Thomas-Fermi-Dirac Energy Functional Model
- VI. Electron-Atom Elastic Scattering
- VII. Electron Impact Excitation Cross Sections
- VIII. Distorted Wave Calculation of Excitation Cross Sections
- IX. Summary, Discussion, and Conclusions
- References
- Chapter 7. An Analytic Independent Particle Model for Atoms
- II. Modified Hartree-Fock Calculations for Atoms
- I. Introduction
- II. Formulation of Variational Problems
- III. Calculational Procedures
- IV. Results and Discussion
- V. The Statistical Exchange Energy
- VI. Conclusions
- References
- Chapter 8. An Analytic Independent Particle Model for Atoms
- III. Ionization of Rare Gas Atoms by Electrons in the Born Approximation
- I. Introduction
- II. GOS Formalism for Ionization
- III. Calculational Results
- IV. Illustrative Results
- V. Cross Sections
- VI. Conclusion and Discussion
- References
- Chapter 9. Solvent-Shift Effects on Electronic Spectra and Excited-State Dipole Moments and Polarizabilities
- I. Introduction
- II. Solvent-Solute Interactions
- III. The Reaction-Field Method
- IV. Abe's Theory
- V. The Dispersion Term
- VI. Some Applications
- Appendix 1
- Appendix 2
- Appendix 3
- References
- Chapter 10. Thermochemistry in the Hartree-Fock Approximation
- I. Introduction
- II. Hartree-Fock Total Energies to Near Chemical Accuracy
- III. Hartree-Fock Binding Energies
- IV. Conditions for the Invariance of the Correlation Energy
- V. Reference States for the Elements
- VI. Hartree-Fock Enthalpies of Formation
- VII. Simpler SCF Calculations
- References
- Chapter 11. On Physical Properties and Interactions of Polyatomic Molecules : With Application to Molecular Recognition in Biology
- I. Introduction
- II. Method
- III. Analysis of Wave Functions
- IV. On the Problem of Convergence and Molecular Moment Representations
- V. Applications to Problems of Molecular Recognition in Biology
- VI. Discussion and Summary
- References
- Chapter 12. Quantum Theory of DNA Summary of Results and Study Program
- I. Introduction
- II. Methods
- III. Review of Results
- IV. Study Program
- References
- Athor Index
- Subject Index
