Advances in Quantum Chemistry (eBook)

Erkki J. Brandas, John R. Sabin (Herausgeber)

eBook Download: PDF

2006 | 1. Auflage
332 Seiten
Elsevier Science (Verlag)
978-0-08-046739-9 (ISBN)

Infos

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing 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, it provides a single vehicle for following progress in this interdisciplinary area.
Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis.
The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods.
Chapter 2 is devoted to Angular Momentum Diagrams.
In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT).
Advances quantum mechanical signal processing through the fast Padé, transform (FPT) are covered in Chapter 5.
The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description.

* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Compiled by the leading international researchers in quantum and theoretical chemistry
* Highlights the important, interdisciplinary developments

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing 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, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Pade transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. - Publishes articles, invited reviews and proceedings of major international conferences and workshops- Compiled by the leading international researchers in quantum and theoretical chemistry- Highlights the important, interdisciplinary developments

Inhalt

Cover 1
Copyright page 5
Contents 6
Contributors 8
Preface 10
Chapter 1. The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods 12
1. Introduction 13
2. Practical ways of improving coupled-cluster methods employing singly and doubly excited clusters via extended coupled-cluster theory 15
3. Non-iterative corrections to extended coupled-cluster energies: Generalized method of moments of coupled-cluster equations 37
4. Virtual exactness of exponential wave function expansions employing generalized one- and two-body cluster operators in electronic structure theory 54
Acknowledgements 65
References 65
Chapter 2. Angular Momentum Diagrams 70
1. Introduction 71
2. The essentials of SU(2) 73
3. Diagrams 85
4. Basic rules for angular momentum diagrams 100
5. Irreducible closed diagrams 112
6. Concluding remarks 124
Acknowledgement 126
Appendix: Summary of the graphical rules 126
References 132
Chapter 3. Chemical Graph Theory-The Mathematical Connection 136
1. Prologue 136
2. Introduction 137
3. The first case study: Graph energy 138
4. The second case study: Connectivity (Randic) index 141
5. More examples 143
6. Concluding remarks 144
Acknowledgement 145
References 145
Chapter 4. Atomic Charges via Electronegativity Equalization: Generalizations and Perspectives 150
1. Introduction 151
2. Two approaches to electronegativity redistribution 152
3. Principle of electronegativity relaxation 160
4. Numerical examples 163
5. Chemical applications of atomic charges 164
6. Conclusions 164
References 165
Chapter 5. Fast Padé Transform for Exact Quantification of Time Signals in Magnetic Resonance Spectroscopy 168
1. Introduction 169
2. Challenges with quantification of time signals from MRS 172
3. The quantum-mechanical concept of resonances in scattering and spectroscopy 179
4. Resonance profiles 182
5. The role of quantum mechanics in signal processing 183
6. Suitability of the fast Padé transform for signal processing 185
7. Fast Padé transforms inside and outside the unit circle 186
8. Results 195
9. Discussion 234
10. Conclusion 239
Acknowledgements 243
References 243
Chapter 6. Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Moleculesand Reactive Systems 246
1. Introduction 247
2. Summary of basic relations 252
3. Electronic and nuclear sensitivities in geometric representations 267
4. Minimum-energy coordinates in compliance formalism 274
5. Compliant indices of atoms-in-molecules 276
6. Atomic resolution-A reappraisal 282
7. Collective charge displacements and mapping relations 287
8. Concepts for reacting molecules 293
9. Conclusion 310
References 312
Subject index 318

Produkt-Details

• Erscheint lt. Verlag: 27.12.2006
• Sprache: englisch
• Themenwelt: Sachbuch/Ratgeber
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Quantenphysik
• Themenwelt: Technik
• ISBN-10: 0-08-046739-3 / 0080467393
• ISBN-13: 978-0-08-046739-9 / 9780080467399