Quantum Chemistry

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ISBN: 9781848162655 | 1848162650
Cover: Hardcover
Copyright: 9/26/2008

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"This book is a presentation of a qualitative theory of chemical bonding stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to "rationalize" the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, physical and inorganic chemistry."--BOOK JACKET.

Preface	p. xi
Acknowledgments	p. xiii
How Science Deals with Complex Problems	p. 1
Introduction: Levels in Science	p. 2
What are Molecules Made Of?	p. 4
Interactions Between Atoms	p. 6
The Simplest examples: H[subscript 2] and LiH	p. 8
The Hydrogen Molecule	p. 8
The Lithium Hydride Molecule	p. 10
What About the Other Li Electrons?	p. 14
What About the Nuclear Repulsions?	p. 14
Comments on H[subscript 2] and LiH	p. 15
How to Proceed?	p. 16
How to Interpret 3D Contours	p. 19
Thinking in 3D	p. 19
The Electron Distribution of the Lithium 2s Electron	p. 22
How does this relate to the Text-Book "Orbitals"	p. 25
What if the Distribution is not Spherical?	p. 25
Must We Use Quantum Theory?	p. 29
Connections to Laws of Nature	p. 29
Stable Molecules	p. 30
The Equipartition of Energy	p. 31
Quantum Summary	p. 33
What We Know about Atoms and Molecules	p. 35
Atomic Electronic Structure	p. 35
The Hydrogen Atom	p. 36
Many-electron Atoms	p. 38
The Pauli Principle	p. 40
Statement of the Pauli Principle	p. 40
Current Summary for Atoms	p. 41
Empirical Chemistry	p. 41
The Interpretation of Orbitals	p. 45
What is an Orbital?	p. 45
Orbitals: Atomic and Molecular	p. 48
A Strategy for Electronic Structure	p. 49
Review	p. 49
Lithium Hydride Again	p. 52
Polarisation and Hybrid AOs	p. 53
Molecular Orbitals	p. 55
Quick Summary	p. 59
Is Hybridisation a Real Process?	p. 61
The Pauli Principle and Orbitals	p. 63
A Difficulty with Helium	p. 64
When are Orbitals Mutually Exclusive?	p. 66
Does This Work for AOs?	p. 69
The Helium Molecule-Again	p. 72
The Role of Atomic Orbitals in Valence Theory	p. 75
Current Summary for LiH and "He[subscript 2]"	p. 76
A Model Polyatomic: Methane	p. 79
The Methane Molecule: CH[subscript 4]	p. 79
The Electronic Structure of Methane	p. 81
The Shape of the Methane Molecule	p. 83
What About the Pauli Principle?	p. 84
Preliminary Summary for Methane	p. 85
The Chemist's Description of Methane	p. 86
How to Use these Structures: the Valence Bond Method	p. 88
Summary for Methane	p. 91
Lone Pairs of Electrons	p. 93
Why are Not All Electrons Involved in Bonding?	p. 93
What is a Lone Pair?	p. 96
The Ammonia Molecule	p. 97
The Water Molecule	p. 101
The Shapes of Simple Molecules	p. 102
The Water Molecule-Again	p. 103
"Reactions" of Lone pairs	p. 105
A Working Summary	p. 106
Organic Molecules with Multiple Bonds	p. 107
Double and Triple Bonds	p. 108
The Possibilities	p. 110
Ethene and Methanal	p. 112
The Double Bond in Ethene and Methanal	p. 113
Sigma ([sigma]) and Pi ([pi]) Notation in Planar Molecules	p. 115
The [sigma] and [pi] Orbitals in C[subscript 2]H[subscript 4] and CH[subscript 2]O	p. 117
Ethene Contours	p. 117
Methanal Contours	p. 120
Relative Energies of the Two Bonds	p. 122
Reactivity of a Double Bond	p. 123
Multiple Bonds in General	p. 124
Molecular Symmetry	p. 125
The Question of Symmetry	p. 125
Symmetry: Generalisation	p. 128
Case Studies: H[subscript 2]O and Benzene	p. 129
The H[subscript 2]O Molecule	p. 129
The Benzene [sigma] system	p. 132
Bond MOs and Symmetry MOs	p. 135
A Cautionary Note	p. 136
Diatomics with Multiple Bonds	p. 139
Motivation	p. 140
The Nitrogen Molecule: N[subscript 2]	p. 140
Energies of the N[subscript 2] MOs	p. 143
Symmetry and the N[subscript 2] Molecule	p. 146
The Carbon Monoxide Molecule: CO	p. 148
Other Homonuclear Diatomics	p. 150
The Oxygen Molecule: O[subscript 2]	p. 151
Lessons from Diatomics	p. 153
Dative Bonds	p. 155
Introduction: Familiar Reactions	p. 155
"Solvation"	p. 156
A Reactive Lone Pair: the CO Molecule	p. 159
CO and Transition-metal Atoms	p. 161
The Dative Bond: Summary	p. 161
Delocalised Electronic Substructures: Aromaticity	p. 163
The Benzene Molecule	p. 163
Delocalised Electrons	p. 167
Environment-insensitive [pi] Substructures?	p. 172
Nomenclature and Summary	p. 175
Organic and Inorganic Chemistry	p. 177
Commentary on Results	p. 177
Nitric Acid and Related Molecules	p. 178
The Nitrate Ion NO[subscript 3 superscript -]	p. 183
Carbonic acid and Carbonates	p. 185
Sulphuric Acid and Sulphates	p. 185
Further Down the Periodic Table	p. 187
The Effect of Increasing Atomic Number	p. 188
The Possible Demise of Lone Pairs	p. 189
A Particular Case: Sulphur	p. 190
The General Case: "Hypervalence"	p. 192
Single or double bonds?	p. 194
The Steric Effect	p. 195
How to Describe These Bonds?	p. 196
A Comparison: 16 valence electrons	p. 198
An Updated Summary	p. 203
Reconsidering Empirical Rules	p. 205
Limitations of the Octet Rule	p. 205
The Basis of the Octet Rule	p. 206
Population Analysis	p. 209
Resonance and Resonance Hybrids	p. 212
Oxidation Number	p. 213
Summary for Number Rules	p. 215
Mavericks and other Lawbreakers	p. 219
Exceptions to the Rules	p. 220
Boron Hydrides and Bridges	p. 221
The Expected Compound: BH[subscript 3]	p. 222
The Compounds Which Are Found	p. 223
Bridged, Three-Centre, Bonds	p. 223
Other Three-Centre Bonds?	p. 226
Metals and Crystals	p. 229
Metals	p. 230
Crystals	p. 231
The Hydrogen Bond	p. 233
Lawbreakers?	p. 234
The Transition Elements	p. 235
The Background	p. 236
Transition Metals: effects of "d" electrons	p. 237
"Screening" in the Electronic Structure of Atoms	p. 238
History and Apology	p. 241
The "Crystal" Model	p. 241
The Molecular Orbital Model	p. 242
The "Chemical" Model	p. 245
Apology	p. 246
Comments	p. 247
Omissions and Conclusions	p. 251
Omissions	p. 251
Intermolecular Forces	p. 252
Chemical Reactions	p. 252
Conclusions	p. 255
Table of Contents provided by Ingram. All Rights Reserved.

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