Advances in Quantum Chemistry (eBook)

eBook Download: PDF

1996 | 1. Auflage
407 Seiten
Elsevier Science (Verlag)
978-0-08-058252-8 (ISBN)

Infos

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

Inhalt

Front Cover 1
Advances in Quatum Chemistry, Volume 27 4
Copyright Page 5
Contents 6
Contributors 10
Preface 12
Chapter 1. Freeon Dynamics: A Novel Theory of Atoms and Molecules 14
1. Introduction 17
2. The Spin Paradigm 22
3. The Polyenes 23
4. The Heisenberg Exchange Hamiltonian 38
5. Mean-Field Theories of the Second-Order, Phase-Change 43
6. The Freeon Theory of Ferromagnetism 45
7. Superconductivity and Mean-Field Theory 48
8. The Ising, Small-Bipolaron Theory of Cuprate Superconductivity 52
9. Critique of the Freeon Theory of Ferromagnetism 66
10. Atomic Structure 67
11. Nuclear Structure 73
12. Summary and Conclusions 80
13. Dedication and Acknowledgments 82
References 83
Chapter 2. Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules 84
1. Abstract 84
2. Introduction 87
3. Theory 89
4. Computation of Spin-Orbit Response Functions 99
5. Miscellaneous Applications 104
6. Selected Singlet-Triplet Transitions 117
7. Phosphorescence of Aromatic Compounds 142
8. The External Heavy Atom Effect on S-T Transitions 161
9. Outlook 166
References 168
Chapter 3. Functional Groups in Quantum Chemistry 176
1. Introduction 178
2. Molecular Fragments, Chemical Functional Groups 180
3. The Density Domain Approach to Functional Groups and Local Molecular Properties 191
4. An Application of the MEDLA Method for the Direct Computation of Electron Densities of Functional Groups 205
5. Local Shape Analysis of Functional Groups 219
6. Shape Similarity and Shape Complementarity Measures of Functional Groups in Different Molecular Environments 223
7. Energy Relations for Functional Groups and Their Interactions 227
8. Summary 229
9. Acknowledgments 230
10. References 230
Chapter 4. Characterization of Shape and Auger Resonances Using The Dilated One Electron Propagator Method 236
1. Introduction 238
2. The General Theoretical Framework 240
3. Shape Resonances in Atom and Molecule Scattering 256
4. The Auger Resonances 273
5. The Orbital Picture of Resonances from Different Decouplings of the Dilated Electron Propagator 279
6. Conclusions and Future Directions 299
Acknowledgments 301
References 302
Chapter 5. Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure 310
1. Introduction 311
2. Configuration Interaction Methods 313
3. Density Functional Methods 346
4. Concluding Remarks 371
Acknowledgments 372
References 373
Chapter 6. Some Properties of Linear Functionals and Adjoint Operators 384
Introduction 385
1. Some Properties of Linear Functionals 385
2. Mappings of the Dual Space Ad on the Original Space A 392
3. Mapping of the Dual Space Ad on Another Linear Space 402
4. Mapping of a Space A = {x} on Another Space B = {y} 406
References 410
Index 412

Produkt-Details

• Erscheint lt. Verlag: 6.12.1996
• Mitarbeit: Herausgeber (Serie): John R. Sabin, Michael C. Zerner; Chef-Herausgeber: Per-olov Lowdin
• Sprache: englisch
• Themenwelt: Sachbuch/Ratgeber
• Themenwelt: Naturwissenschaften ► Biologie
• Themenwelt: Naturwissenschaften ► Chemie ► Analytische Chemie
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Angewandte Physik
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Optik
• Themenwelt: Technik
• ISBN-10: 0-08-058252-4 / 0080582524
• ISBN-13: 978-0-08-058252-8 / 9780080582528