Advances in Quantum Chemistry
Academic Press
Published on 5. December 1977
332 pages
978-0-08-058235-1 (ISBN)
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Advances in Quantum Chemistry
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Per-Olov Lowden
Advances in Quantum Chemistry: v. 10
Book
12/1977
Academic Press
€93.00
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Content
- Front Cover
- Advances in Quantum Chemistry, Volume 10
- Copyright Page
- Contents
- List of Contributers
- Preface
- Chapter 1. Accurate X-Ray Diffraction and Quantum Chemistry: The Study of Charge Density Distributions
- I. Introduction
- II. Definition of Density Functions
- III. Theory of X-Ray Scattering and the Derivation of Electron Densities from X-Ray Scattering Amplitudes
- IV. Experimental Errors
- V. Some Experimental Densities
- VI. Theoretical Densities
- VII. Comparison of Theoretical and Experimental Densities. Thermal Smearing
- VIII. Functions Based on Experimental Densities
- IX. Concluding Remarks
- References
- Chapter 2. Evaluation of Momentum Distributions and Compton Profiles for Atomic and Molecular Systems
- I. Introduction
- II. Dirac-Fourier Transformation of Position Space Wavefunctions and One-Particle Density Matrices
- Ill. Dirac-Fourier Transformation of Atomic Orbitals
- IV. Evaluation of the Momentum Density ?(p)
- V. Evaluation of the Directional Compton Profile J(q)
- VI. The Spherically Averaged Momentum Density z) and the Isotropic Compton Profile J(q)
- VII. Concluding Remarks
- References
- Chapter 3. Analysis of Electron-Atom Collisions
- I. Introduction
- II. Polarization of Impact Radiation
- III. Spin Effects in Electron-Atom Collisions
- IV. Electron-Photon Coincidences and Angular Correlations
- V. Coherent Electron-Impact Excitation of Atomic Hydrogen
- VI. Electron Scattering from Laser-Excited Atoms
- References
- Chapter 4. Theoretical Interpretation of Hund's Rule
- I. Introduction
- II. Scaled Atomic Orbitals
- III. Optimized Atomic Orbitals
- IV. Inclusion of the Correlation Correction
- V. The 1/Z Perturbation Theory
- VI. Role of Inner Shells
- VII. The Pair Distribution Function
- VIII. An Interpretation of Hund's Rule
- Appendix A : Screening in (n, l)k-Type Configurations
- Appendix B: The Pair Distribution Function
- References
- Chapter 5. Linked-Cluster Perturbation Theory for Closed- and Open-Shell Systems*
- I. Introduction
- II. Degenerate Brillouin-Wigner Perturbation Theory
- III. The Linked-Cluster Expansion for Closed-Shell Systems
- IV. Physical Interpretation and General Philosophy of Applications
- V. Further Closed-Shell Results
- VI. Open-Shell Systems-A General Formalism for Model Hamiltonians and Model Operators
- VII. Formal Derivation of Effective Spin Hamiltonians
- References
- Chapter 6. Quantum-Mechanical Approach to the Conformational Basis of Molecular Pharmacology
- I. Introduction
- II. Histamine
- III. Antihistamines
- IV. Serotonin and Related Indolealkylamines
- V. Phenethylamines and Phenethanolamines
- VI. Acetylcholine
- VII. Conformation of Acetylcholine in Solution
- VIII. Acetylcholine Derivatives and Analogs
- IX. Conclusions
- Addendum
- References
- Subject Index
- Contents of Previous Volumes
