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Quantum chemistry: a unified approach
Author
Publisher
Imperial College Press
Publication Date
c2008
Language
English
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Table of Contents
From the Book
Preface
Acknowledgments
1. How Science Deals with Complex Problems
1.1. Introduction: Levels in Science
1.2. What are Molecules Made Of?
1.3. Interactions Between Atoms
1.4. The Simplest examples: H[subscript 2] and LiH
1.4.1. The Hydrogen Molecule
1.4.2. The Lithium Hydride Molecule
1.4.2.1. What About the Other Li Electrons?
1.4.2.2. What About the Nuclear Repulsions?
1.4.3. Comments on H[subscript 2] and LiH
1.5. How to Proceed?
Appendix A. How to Interpret 3D Contours
A.1. Thinking in 3D
A.2. The Electron Distribution of the Lithium 2s Electron
A.2.1. How does this relate to the Text-Book "Orbitals"
A.2.2. What if the Distribution is not Spherical?
Appendix B. Must We Use Quantum Theory?
B.1. Connections to Laws of Nature
B.2. Stable Molecules
B.3. The Equipartition of Energy
B.4. Quantum Summary
2. What We Know about Atoms and Molecules
2.1. Atomic Electronic Structure
2.1.1. The Hydrogen Atom
2.1.2. Many-electron Atoms
2.1.3. The Pauli Principle
2.1.3.1. Statement of the Pauli Principle
2.1.4. Current Summary for Atoms
2.2. Empirical Chemistry
Appendix C. The Interpretation of Orbitals
C.1. What is an Orbital?
C.2. Orbitals: Atomic and Molecular
3. A Strategy for Electronic Structure
3.1. Review
3.2. Lithium Hydride Again
3.2.1. Polarisation and Hybrid AOs
3.2.2. Molecular Orbitals
3.2.2.1. Quick Summary
Appendix D. Is Hybridisation a Real Process?
4. The Pauli Principle and Orbitals
4.1. A Difficulty with Helium
4.2. When are Orbitals Mutually Exclusive?
4.3. Does This Work for AOs?
4.4. The Helium Molecule-Again
4.5. The Role of Atomic Orbitals in Valence Theory
4.6. Current Summary for LiH and "He[subscript 2]"
5. A Model Polyatomic: Methane
5.1. The Methane Molecule: CH[subscript 4]
5.2. The Electronic Structure of Methane
5.3. The Shape of the Methane Molecule
5.4. What About the Pauli Principle?
5.4.1. Preliminary Summary for Methane
5.5. The Chemist's Description of Methane
5.5.1. How to Use these Structures: the Valence Bond Method
5.6. Summary for Methane
6. Lone Pairs of Electrons
6.1. Why are Not All Electrons Involved in Bonding?
6.2. What is a Lone Pair?
6.2.1. The Ammonia Molecule
6.2.2. The Water Molecule
6.3. The Shapes of Simple Molecules
6.3.1. The Water Molecule-Again
6.4. "Reactions" of Lone pairs
6.5. A Working Summary
7. Organic Molecules with Multiple Bonds
7.1. Double and Triple Bonds
7.2. The Possibilities
7.3. Ethene and Methanal
7.4. The Double Bond in Ethene and Methanal
7.4.1. Sigma ([sigma]) and Pi ([pi]) Notation in Planar Molecules
7.5. The [sigma] and [pi] Orbitals in C[subscript 2]H[subscript 4] and CH[subscript 2]O
7.5.1. Ethene Contours
7.5.2. Methanal Contours
7.5.3. Relative Energies of the Two Bonds
7.6. Reactivity of a Double Bond
7.7. Multiple Bonds in General
8. Molecular Symmetry
8.1. The Question of Symmetry
8.2. Symmetry: Generalisation
8.3. Case Studies: H[subscript 2]O and Benzene
8.3.1. The H[subscript 2]O Molecule
8.3.2. The Benzene [sigma] system
8.4. Bond MOs and Symmetry MOs
8.5. A Cautionary Note
9. Diatomics with Multiple Bonds
9.1. Motivation
9.2. The Nitrogen Molecule: N[subscript 2]
9.2.1. Energies of the N[subscript 2] MOs
9.2.2. Symmetry and the N[subscript 2] Molecule
9.3. The Carbon Monoxide Molecule: CO
9.4. Other Homonuclear Diatomics
9.4.1. The Oxygen Molecule: O[subscript 2]
9.5. Lessons from Diatomics
10. Dative Bonds
10.1. Introduction: Familiar Reactions
10.1.1. "Solvation"
10.1.2. A Reactive Lone Pair: the CO Molecule
10.1.3. CO and Transition-metal Atoms
10.2. The Dative Bond: Summary
11. Delocalised Electronic Substructures: Aromaticity
11.1. The Benzene Molecule
11.2. Delocalised Electrons
11.3. Environment-insensitive [pi] Substructures?
11.4. Nomenclature and Summary
12. Organic and Inorganic Chemistry
12.1. Commentary on Results
12.2. Nitric Acid and Related Molecules
12.2.1. The Nitrate Ion NO[subscript 3 superscript -]
12.3. Carbonic acid and Carbonates
12.4. Sulphuric Acid and Sulphates
13. Further Down the Periodic Table
13.1. The Effect of Increasing Atomic Number
13.2. The Possible Demise of Lone Pairs
13.3. A Particular Case: Sulphur
13.4. The General Case: "Hypervalence"
13.4.1. Single or double bonds?
13.4.2. The Steric Effect
13.5. How to Describe These Bonds?
13.5.1. A Comparison: 16 valence electrons
13.6. An Updated Summary
14. Reconsidering Empirical Rules
14.1. Limitations of the Octet Rule
14.2. The Basis of the Octet Rule
14.3. Population Analysis
14.4. Resonance and Resonance Hybrids
14.5. Oxidation Number
14.6. Summary for Number Rules
15. Mavericks and other Lawbreakers
15.1. Exceptions to the Rules
15.2. Boron Hydrides and Bridges
15.2.1. The Expected Compound: BH[subscript 3]
15.2.2. The Compounds Which Are Found
15.2.3. Bridged, Three-Centre, Bonds
15.3. Other Three-Centre Bonds?
15.4. Metals and Crystals
15.4.1. Metals
15.4.2. Crystals
15.5. The Hydrogen Bond
15.6. Lawbreakers?
16. The Transition Elements
16.1. The Background
16.2. Transition Metals: effects of "d" electrons
16.3. "Screening" in the Electronic Structure of Atoms
16.4. History and Apology
16.4.1. The "Crystal" Model
16.4.2. The Molecular Orbital Model
16.4.3. The "Chemical" Model
16.4.4. Apology
16.5. Comments
17. Omissions and Conclusions
17.1. Omissions
17.1.1. Intermolecular Forces
17.1.2. Chemical Reactions
17.2. Conclusions
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9781848162655
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