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Electrochemistry by Carl H. Hamann, Andrew Hamnett,Wolf Vielstich, and Teresa Iwasita Hardcover - 550 pages Shipped in CLICK HERE Cat.# JW-PHC2 $103.60 BUY Published:  2007   ISBN:  9783527310692

This second, completely updated edition of a classic textbook provides a concise introduction to the fundamental principles of modern electrochemistry, with an emphasis on applications in energy technology. The renowned and experienced scientist authors present the material in a didactically skilful and lucid manner.

They cover the physical-chemical fundamentals as well as such modern methods of investigation as spectro-electrochemistry and mass spectrometry, electrochemical analysis and production methods, as well as fuel cells and micro- and nanotechnology.

The result is a must-have for advanced chemistry students as well as those studying chemical engineering, materials science and physics.

Table of Contents:

Foundations, Definitions and Concepts
Electrical Conductivity and Interionic Interactions
Electrode Potentials and Double-Layer Structure at Phase Boundaries
Electrical Potentials and Electrical Current
Electrochemical Methods for the Study of the Electrode/Electrolyte Interface
Reaction Mechanisms
Industrial Electrochemical Processes
Galvanic Cells
Analytical Applications

Laser Chemistry: Spectroscopy, Dynamics and Applications by Helmut H. Telle, Angel G. Ureña, and Robert J. Donovan Softcover - 516 pages Shipped in CLICK HERE Cat.# JW-PHC3 $225.40 BUY Published:  2007   ISBN:  9780471485704

Laser Chemistry: Spectroscopy, Dynamics and Applications provides a basic introduction to the subject, written for students and other novices. It assumes little in the way of prior knowledge, and carefully guides the reader through the important theory and concepts whilst introducing key techniques and applications.

Table of Contents:

Preface
About the book
About the authors
Acknowledgements

Chapter 1 - Introduction

1.1 Basic concepts in laser chemistry
1.2 Organization of the book

Part 1 Principles of lasers and laser systems

Chapter - 2 Atoms and molecules, and their interaction with light waves

2.1 Quantum states, energy levels and wave functions
2.2 Dipole transitions and transition probabilities
2.3 Einstein coefficients and excited-state lifetimes
2.4 Spectroscopic line shapes
2.5 The polarization of light waves
2.6 Basic concepts of coherence
2.7 Coherent superposition of quantum states and the concept of wave packets

Chapter 3 - The basics of lasers

3.1 Fundamentals of laser action
3.2 Laser resonators
3.3 Frequency and spatial properties of laser radiation
3.4 Gain in continuous-wave and pulsed lasers
3.5 Q-switching and the generation of nanosecond pulses
3.6 Mode locking and the generation of picosecond and femtosecond pulses

Chapter 4 - Laser systems

4.1 Fixed-wavelength gas lasers: helium–neon, rare-gas ion and excimer lasers
4.2 Fixed-wavelength solid-state lasers: the Nd:YAG laser
4.3 Tuneable dye laser systems
4.4 Tuneable Ti:sapphire laser systems
4.5 Semiconductor diode lasers
4.6 Quantum cascade lasers
4.7 Non-linear crystals and frequency-mixing processes
4.8 Three-wave mixing processes: doubling, sum and difference frequency generation
4.9 Optical parametric oscillation

Part 2 - Spectroscopic techniques in laser chemistry

Chapter 5 - General concepts of laser spectroscopy

5.1 Spectroscopy based on photon detection
5.2 Spectroscopy based on charged particle detection
5.3 Spectroscopy based on measuring changes of macroscopic physical properties of the medium

Chapter 6 - Absorption spectroscopy

6.1 Principles of absorption spectroscopy
6.2 Observable transitions in atoms and molecules
6.3 Practical implementation of absorption spectroscopy
6.4 Multipass absorption techniques

Chapter 7 - Laser-induced fluorescence spectroscopy

7.1 Principles of laser-induced fluorescence spectroscopy
7.2 Important parameters in laser-induced fluorescence
7.3 Practical implementation of laser-induced fluorescence spectroscopy

Chapter 8 - Light scattering methods: Raman spectroscopy and other processes

8.1 Light scattering
8.2 Principles of Raman spectroscopy
8.3 Practical implementation of Raman spectroscopy

Chapter 9 - Ionization spectroscopy

9.1 Principles of ionization spectroscopy
9.2 Photoion detection
9.3 Photoelectron detection
9.4 Photoion imaging

Part 3 - Optics and measurement concepts

Chapter 10 - Reflection, refraction and diffraction

10.1 Selected properties of optical materials and light waves
10.2 Reflection and refraction at a plane surface
10.3 Light transmission through prisms
10.4 Light transmission through lenses and imaging
10.5 Imaging using curved mirrors
10.6 Superposition, interference and diffraction of light waves
10.7 Diffraction by single and multiple apertures
10.8 Diffraction gratings

Chapter 11 - Filters and thin-film coatings

11.1 Attenuation of light beams
11.1 Beam splitters
11.3 Wavelength-selective filters
11.4 Polarization filters
11.5 Reflection and filtering at optical component interfaces
11.6 Thin-film coatings

Chapter 12 - Optical fibres

12.1 Principles of optical fibre transmission
12.2 Attenuation in fibre transmission
12.3 Mode propagation in fibres

Chapter 13 - Analysis instrumentation and detectors

13.1 Spectrometers
13.2 Interferometers
13.3 Photon detectors exploiting the photoelectric effect
13.4 Photodetectors based on band-gap materials
13.5 Measuring laser power and pulse energy
13.6 Analysis of charged particles for charge, mass and energy
13.7 Charged-particle detection

Chapter 14 - Signal processing and data acquisition

14.1 Signals, noise and noise reduction
14.2 DC, AC and balanced detection methods
14.3 Lock-in detection techniques
14.4 Gated integration/boxcar averaging techniques
14.5 Event counting
14.6 Digital conversion and data acquisition

Part 4 - Laser studies of photodissociation, photoionization and unimolecular processes

Chapter 15 - Photodissociation of diatomic molecules

15.1 Photofragment kinetic energy
15.2 Angular distributions and anisotropic scattering
15.3 Predissociation and curve crossing
15.4 Femtosecond studies: chemistry in the fast lane
15.5 Dissociation and oscillatory continuum emission

Chapter 16 - Photodissociation of triatomic molecules

16.1 Photodissociation of water
16.2 Photodissociation of ozone
16.3 Laser-induced fluorescence and cavity ring-down studies
16.4 Femtosecond studies: transition-state spectroscopy

Chapter 17 - Photodissociation of larger polyatomic molecules: energy landscapes

17.1 Rydberg tagging
17.2 Photodissociation of ammonia
17.3 Selective bond breaking
17.4 Molecular elimination and three-body dissociation

Chapter 18 - Multiple and multiphoton excitation, and photoionization

18.1 Infrared multiple-photon activation and unimolecular dissociation
18.2 Continuum intermediate states and bond stretching
18.3 High-resolution zero kinetic energy photoelectron spectroscopy
18.4 Autoionization
18.5 Photoion-pair formation

Chapter 19 - Coherent control and the future of ultra-short probing

19.1 Coherent control of chemical processes
19.2 The future of attosecond probing

Part 5 Laser studies of bimolecular reactions

Chapter 20 - Basic concepts of kinetics and reaction dynamics

20.1 Résumé of kinetics
20.2 Introduction to reaction dynamics: total and differential reaction cross-section
20.3 Connection between dynamics and kinetics
20.4 Basic concepts of potential energy surfaces
20.5 Calculating potential energy surfaces

Chapter 21 - The molecular beam method: basic concepts and examples of bimolecular reaction studies

21.1 Basic concepts
21.2 Interpretation of spatial and energy distributions: dynamics of a two-body collision
21.3 Interpretation of spatial and energy distributions: products angular and velocity distributions as a route to the reaction mechanism

Chapter 22 - Chemical reactions with laser-prepared reagents

22.1 Energy selectivity: mode-selective chemistry
22.2 Energy selectivity: electronic excitation
22.3 Stereodynamical effects with laser-prepared reagents
22.4 Vibrationally excited reagents and their effect on stereo-dynamics

Chapter 23 - Laser probing of chemical reaction products

23.1 Where does the energy of a chemical reaction go?
23.2 Probing the product state distribution of a chemical reaction
23.3 Crossed-beam techniques and laser spectroscopic detection: towards the state-to-state differential reaction cross-section measurements

Part 6 Laser studies of cluster and surface reactions

Chapter 24 - Laser studies of complexes: van der Waals and cluster reactions

24.1. Experimental set-ups and methodologies
24.2. Metal-containing complexes
24.3. Non-metal van der Waals complexes

Chapter 25 - Solvation dynamics: elementary reactions in solvent cages

25.1. Dissociation of clusters containing I2
25.2. Dissociation of clusters containing I2
25.3. Proton-transfer reactions

Chapter 26 - Laser studies of surface reactions: an introduction

26.1. Résumé of metal surface properties and electronic structure
26.2. Particle–surface interaction
26.3. Surface reaction mechanisms
26.4. Experimental methods to investigate laser-induced surface reactions

Chapter 27 - Laser studies of surface reactions: photochemistry in the adsorbed state

27.1. Adsorbate- versus substrate-mediated processes
27.2. Examples of photoinduced reactions in the adsorbed state
27.3. Femto-chemistry at surfaces: the ultrafast reaction CO/O–[Ru(0001)]

Part 7 - Selected applications

Chapter 28 - Environmental and other analytical applications

28.1 Atmospheric gas monitoring using tuneable diode laser absorption spectroscopy
28.2 Closed-path tuneable diode laser absorption spectroscopy applications
28.3 Open-path tuneable diode laser absorption spectroscopy applications
28.4 The lidar technique for remote gas analysis
28.5 Lidar in the study of atmospheric chemistry: tropospheric measurements
28.6 Lidar in the study of atmospheric chemistry: stratospheric measurements
28.7 Laser desorption and ionization: laser-induced breakdown spectroscopy, matrix-assisted laser desorption and ionization, and aerosol time-of-flight mass spectrometry

Chapter 29 - Industrial monitoring and process control

29.1 Analysis of internal combustion engines
29.2 Laser-spectroscopic analysis of burners and incinerators
29.3 Laser-chemical processes at surfaces: nanoscale patterning

Chapter 30 Laser applications in medicine and biology

30.1 Photodynamic therapy
30.2 Intra-cell mapping of drug delivery using Raman imaging
30.3 Breath diagnostics using laser spectroscopy
30.4 From photons to plant defence mechanisms
30.5 Application to volatile compounds: on-line detection of plant stress
30.6 Laser applications to the study of non-volatile compounds in fruits

References
References grouped by chapter
Further reading grouped by part
Web pages
Appendix
Common abbreviations and acronyms
Physical constants
Useful conversions and other relationships
Energy conversion factors

Advances in Chemical Physics, Two-Electron Reduced-Density-Matrix Theory by D. A. Mazziotti Hardcover - 574 pages Shipped in CLICK HERE Cat.# JW-PHC4 $197.25 BUY Published:  2007   ISBN:  9780471790563

An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of electronic structure and/or quantum many-body theory. It will serve equally well as a self-contained guide to learning about reduced density matrices either through self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field.

Table of Contents:

Part I.

CHAPTER 1: N-REPRESENTABILITY
CHAPTER 2: HISTORICAL INTRODUCTION

Part II.

CHAPTER 3: VARIATIONAL TWO-ELECTRON REDUCED-DENSITY-MATRIX THEORY
CHAPTER 4: THE LOWER BOUND METHOD FOR DENSITY MATRICES AND SEMI-DEFINITE PROGRAMMING
CHAPTER 5: THE T1 AND T2 REPRESENTABILITY CONDITIONS
CHAPTER 6: SEMIDEFINITE PROGRAMMING: FORMULATIONS AND PRIMAL–DUAL INTERIOR-POINT METHODS

Part III.

CHAPTER 7: THEORY AND METHODOLOGY OF THE CONTRACTED SCHRO¨ DINGER EQUATION
CHAPTER 8: CONTRACTED SCHRODINGER EQUATION
CHAPTER 9: PURIFICATION OF CORRELATED REDUCED DENSITY MATRICES: REVIEW AND APPLICATIONS
CHAPTER 10: CUMULANTS, EXTENSIVITY, AND THE CONNECTED FORMULATION OF THE CONTRACTED SCHRODINGER EQUATION
CHAPTER 11: GENERALIZED NORMAL ORDERING, IRREDUCIBLE BRILLOUIN CONDITIONS, AND CONTRACTED SCHRO¨ DINGER EQUATIONS
CHAPTER 12: ANTI-HERMITIAN FORMULATION OF THE CONTRACTED SCHRODINGER THEORY
CHAPTER 13: CANONICAL TRANSFORMATION THEORY FOR DYNAMIC CORRELATIONS IN MULTIREFERENCE PROBLEMS

Part IV.

CHAPTER 14: NATURAL ORBITAL FUNCTIONAL THEORY
CHAPTER 15: GEMINAL FUNCTIONAL THEORY
CHAPTER 16: LINEAR INEQUALITIES FOR DIAGONAL ELEMENTS OF DENSITY MATRICES

Part V.

CHAPTER 17: PARAMETERIZATION OF THE 2-RDM
CHAPTER 18: ENTANGLEMENT, ELECTRON CORRELATION, AND DENSITY MATRICES

AUTHOR INDEX
SUBJECT INDEX
 

The Quantum Theory of Atoms in Molecules by Chérif F. Matta, Russell J. Boyd, and Axel Becke Hardcover - 567 pages Shipped in CLICK HERE Cat.# JW-PHC5 $243.60 BUY Published:  2007   ISBN:  9783527307487

From Solid State to DNA and Drug Design

This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design.

The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Table of Contents:

Foreword
Preface
List of Abbreviations Appearing in this Volume
List of Contributors

1. An Introduction to the Quantum Theory of Atoms in Molecules

1.1 Introduction
1.2 The Topology of the Electron Density
1.3 The Topology of the Electron Density Dictates the Form of Atoms in Molecules
1.4 The Bond and Virial Paths, and the Molecular and Virial Graphs
1.5 The Atomic Partitioning of Molecular Properties
1.6 The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule
1.7 Bond Properties
1.8 Atomic Properties
1.9 'Practical' Uses and Utility of QTAIM Bond and Atomic Properties
1.10 Steps of a Typical QTAIM Calculation

References

Part I Advances in Theory

2. The Lagrangian Approach to Chemistry

2.1 Introduction
2.2 The Lagrangian Approach
2.3 The Action Principle in Quantum Mechanics
2.4 From Schrödinger to Schwinger
2.5 Molecular Structure and Structural Stability
2.6 Reflections and the Future

References

3. Atomic Response Properties

3.1 Introduction
3.2 Apparent Origin-dependence of Some Atomic Response Properties
3.3 Bond Contributions to 'Null' Molecular Properties
3.4 Bond Contributions to Atomic Charges in Neutral Molecules
3.5 Atomic Contributions to Electric Dipole Moments of Neutral Molecules
3.6 Atomic Contributions to Electric Polarizabilities
3.7 Atomic Contributions to Vibrational Infrared Absorption Intensities
3.8 Atomic Nuclear Virial Energies
3.9 Atomic Contributions to Induced Electronic Magnetic Dipole Moments
3.10 Atomic Contributions to Magnetizabilities of Closed-Shell Molecules

References

4. QTAIM Analysis of Raman Scattering Intensities: Insights into the Relationship Between Molecular Structure and Electronic Charge Flow

4.1 Introduction
4.2 Background to the Problem
4.3 Methodology
4.4 Specific Examples of the Use of AIM2000 Software to Analyze Raman Intensities
4.5 Patterns in α That Are Discovered Through QTAIM
4.6 Patterns in qa/qrCH That Apply Across Different Structures, Conformations, Molecular Types: What is Transferable?
4.7 What Can We Deduce From Simple Inspection of δα/δrCH and δα/δrCC From Gaussian?
4.8 Conclusion

References

5. Topological Atom_Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence

5.1 Introduction
5.2 Theoretical Background
5.3 Details of Calculations
5.4 Results and Discussion
5.5 Conclusion

References

6. The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models

6.1 Introduction
6.2 Why ELF and What is ELF?
6.3 Concepts from the ELF Topology
6.4 VSEPR Electron Domains and the Volume of ELF Basins
6.5 Examples of the Correspondence Between ELF Basins and the Domains of the VSEPR Model
6.6 Conclusions

References

Part II Solid State and Surfaces

7. Solid State Applications of QTAIM and the Source Function – Molecular Crystals, Surfaces, Host–Guest Systems and Molecular Complexes

7.1 Introduction
7.2 QTAIM Applied to Solids – the TOPOND Package
7.3 QTAIM Applied to Molecular Crystals
7.4 QTAIM Applied to Surfaces
7.5 QTAIM Applied to Host–Guest Systems
7.6 The Source Function: Theory

References

8. Topology and Properties of the Electron Density in Solids

8.1 Introduction
8.2 The Electron Density Topology and the Atomic Basin Shape
8.3 Crystalline Isostructural Families and Topological Polymorphism
8.4 Topological Classification of Crystals
8.5 Bond Properties – Continuity from the Molecular to the Crystalline Regime
8.6 Basin Partition of the Thermodynamic Properties
8.7 Obtaining the Electron Density of Crystals

References

9. Atoms in Molecules Theory for Exploring the Nature of the Active Sites on Surfaces

9.1 Introduction
9.2 Implementing the Determination of the Topological Properties of p(r) from a Three-dimensional Grid
9.3 An Application to Nanocatalyts – Exploring the Structure of the Hydrodesulfurization MoS2 Catalysts

References

Part III Experimental Electron Densities and Biological Molecules

10. Interpretation of Experimental Electron Densities by Combination of the QTAMC and DFT

10.1 Introduction
10.2 Specificity of the Experimental Electron Density
10.3 Approximate Electronic Energy Densities
10.4 The Integrated Energy Quantities
10.5 Concluding Remarks

References

11. Topological Analysis of Proteins as Derived from Medium and Highresolution Electron Density: Applications to Electrostatic Properties

11.1 Introduction
11.2 Methodology and Technical Details
11.3 Topological Properties of Multipolar Electron Density Database
11.4 Analysis of Local Maxima in Experimental and Promolecular Mediumresolution Electron Density Distributions
11.5 Calculation of Electrostatic Properties from Atomic and Fragment Representations of Human Aldose Reductase
11.6 Conclusions and Perspectives

References

12. Fragment Transferability Studied Theoretically and Experimentally with QTAIM – Implications for Electron Density and Invariom Modeling

12.1 Introduction
12.2 Experimental Electron-density Studies
12.3 Studying Transferability with QTAIM – Atomic and Bond Topological Properties of Amino Acids and Oligopeptides
12.4 Invariom Modeling
12.5 Applications of Aspherical Invariom Scattering Factors
12.6 Conclusion

References

Part IV Chemical Bonding and Reactivity

13. Interactions Involving Metals – From 'Chemical Categories' to QTAIM, and Backwards

13.1 Introduction
13.2 The Electron Density in Isolated Metal Atoms – Hints of Anomalies
13.3 Two-center Bonding
13.4 Three-center Bonding
13.5 Concluding Remarks

References

14. Applications of the Quantum Theory of Atoms in Molecules in Organic Chemistry – Charge Distribution, Conformational Analysis and Molecular Interactions

14.1 Introduction
14.2 Electron Delocalization
14.3 Conformational Equilibria
14.4 Aromatic Molecules

References

15. Aromaticity Analysis by Means of the Quantum Theory of Atoms in Molecules

15.1 Introduction
15.2 The Fermi Hole and the Delocalization Index
15.3 Electron Delocalization in Aromatic Systems
15.4 Aromaticity Electronic Criteria Based on QTAIM
15.5 Applications of QTAIM to Aromaticity Analysis
15.6 Conclusions

References

16. Topological Properties of the Electron Distribution in Hydrogen-bonded Systems

16.1 Introduction
16.2 Topological Properties of the Hydrogen Bond
16.3 Energy Properties at the Bond Critical Point (BCP)
16.4 Topological Properties and Interaction Energy
16.5 Electron Localization Function, n(r)
16.6 Complete Interaction Range
16.7 Concluding Remarks

References

17. Relationships between QTAIM and the Decomposition of the Interaction Energy – Comparison of Different Kinds of Hydrogen Bond

17.1 Introduction
17.2 Diversity of Hydrogen-bonding Interactions
17.3 The Decomposition of the Interaction Energy
17.4 Relationships between the Topological and Energy Properties of Hydrogen Bonds
17.5 Various Other Interactions Related to Hydrogen Bonds
17.6 Summary

References

Part V Application to Biological Sciences and Drug Design

18. QTAIM in Drug Discovery and Protein Modeling

18.1 QSAR and Drug Discovery
18.2 Electron Density as the Basic Variable
18.3 Atom Typing Scheme and Generation of the Transferable Atom Equivalent (TAE) Library
18.4 TAE Reconstruction and Descriptor Generation
18.5 QTAIM-based Descriptors
18.6 Sample Applications
18.7 Conclusions

References

19. Fleshing-out Pharmacophores with Volume Rendering of the Laplacian of the Charge Density and Hyperwall Visualization Technology

19.1 Introduction
19.2 Computational and Visualization Methods
19.3 Subatomic Pharmacophore Insights
19.4 Conclusion

References
Index

Physics and Chemistry of Interfaces (Ed.2) by Hans-Jürgen Butt, Karlheinz Graf, and Michael Kappl Softcover - 398 pages Shipped in CLICK HERE Cat.# JW-PHC6 $ 93.60 BUY Published:  2006   ISBN:  9783527406296

This second edition of the excellent reference work has been supplemented by such up-to-date topics as depletion forces, surface modification by plasma polymerization, principles of lithography, or inverse gas chromatography, while the number and variety of exercises has been increased.

The text reflects the many facets of this discipline by linking physical fundamentals, especially those taken from thermodynamics, with application-specific topics. Similarly, the theory behind important concepts is backed by clearly explained by scientific-engineering aspects as well as a wide range of high-end applications from microelectronics and biotechnology.

Written to be understood intuitively by those with a general comprehension of the topic, and not burdened by details, this book is aimed at advanced students (and their teachers) in physics, chemistry and material sciences, as well as engineers and natural scientists requiring background knowledge in surface and interface science.

Table of Contents:

Preface

1. Introduction
2. Liquid Surfaces
3. Thermodynamics of interfaces
4. The electric double layer
5. Effects at charged interfaces
6. Surface forces
7. Contact angle phenomena and wetting
8. Solid surfaces
9. Adsorption
10. Surface modification
11. Friction, lubrication, and wear
12. Surfactants, micelles, emulsions, and foams
13. Thin films on surfaces of liquids
14. Solutions to exercises

Appendix A: Analysis of diffraction patterns
Appendix B: Symbols and Abbreviations
Bibliography

Index

The Quantum in Chemistry: An Experimentalist's View by Roger Grinter Softcover - 474 pages Shipped in CLICK HERE Cat.# JW-PHC7 $213.60 BUY Published:  2005   ISBN:  9780470013175

This book explores the way in which quantum theory has become central to our understanding of the behaviour of atoms and molecules. It looks at the way in which this underlies so many of the experimental measurements we make, how we interpret those experiments and the language which we use to describe our results. It attempts to provide an account of the quantum theory and some of its applications to chemistry.

This book is for researchers working on experimental aspects of chemistry and the allied sciences at all levels, from advanced undergraduates to experienced research project leaders, wishing to improve, by self-study or in small research-orientated groups, their understanding of the ways in which quantum mechanics can be applied to their problems. The book also aims to provide useful background material for teachers of quantum mechanics courses and their students.

Table of Contents:

Preface

Chapter 1: The Role of Theory in the Physical Sciences

1.0 Introduction
1.1 What is the role of theory in science?
1.2 The gas laws of Boyle and Gay-Lussac
1.3 An absolute zero of temperature
1.4 The gas equation of Van der Waals
1.5 Physical laws
1.6 Laws, postulates, hypotheses, etc
1.7 Theory at the end of the 19th century
1.8 Bibliography and further reading

Chapter 2: From Classical to Quantum Mechanics

2.0 Introduction
2.1 The motion of the planets: Tycho Brahe and Kepler
2.2 Newton, Lagrange and Hamilton
2.3 The power of classical mechanics
2.4 The failure of classical physics
2.5 The black-body radiator and Planck’s quantum hypothesis
2.6 The photoelectric effect
2.7 The emission spectra of atoms
2.8 de Broglie’s proposal
2.9 The Schrödinger equation
2.10 Bibliography and further reading

Chapter 3: The Application of Quantum Mechanics

3.0 Introduction
3.1 Observables, operators, eigenfunctions and eigenvalues
3.2 The Schrödinger method
3.3 An electron on a ring
3.4 Hückel’s (4N + 2) rule: aromaticity
3.5 Normalisation and orthogonality
3.6 An electron in a linear box
3.7 The linear and angular momenta of electrons confined within a one-dimensional box or on a ring
3.8 The eigenfunctions of different operators
3.9 Eigenfunctions, eigenvalues and experimental measurements
3.10 More about measurement: the Heisenberg uncertainty principle
3.11 The commutation of operators
3.12 Combinations of eigenfunctions and the superposition of states
3.13 Operators and their formulation
3.14 Summary
3.15 Bibliography and further reading

Chapter 4: Angular Momentum

4.0 Introduction
4.1 Angular momentum in classical mechanics
4.2 The conservation of angular momentum
4.3 Angular momentum as a vector quantity
4.4 Orbital angular momentum in quantum mechanics
4.5 Spin angular momentum
4.6 Total angular momentum
4.7 Angular momentum operators and eigenfunctions
4.8 Notation
4.9 Some examples
4.10 Bibliography and further reading

Chapter 5: The Structure and Spectroscopy of the Atom

5.0 Introduction
5.1 The eigenvalues of the hydrogen atom
5.2 The wave functions of the hydrogen atom
5.3 Polar diagrams of the angular functions
5.4 The complete orbital wave functions
5.5 Other one-electron atoms
5.6 Electron spin
5.7 Atoms and ions with more than one electron
5.8 The electronic states of the atom
5.9 Spin-orbit coupling
5.10 Selection rules in atomic spectroscopy
5.11 The Zeeman effect
5.12 Bibliography and further reading

Chapter 6: The Covalent Chemical Bond

6.0 Introduction
6.1 The binding energy of the hydrogen molecule
6.2 The Hamiltonian operator for the hydrogen molecule
6.3 The Born–Oppenheimer approximation
6.4 Heitler and London: The valence bond (VB) model
6.5 Hund and Mulliken: the molecular orbital (MO) model
6.6 Improving the wave functions
6.7 Unification: Ionic structures and configuration interaction
6.8 Electron correlation
6.9 Bonding and antibonding Mos
6.10 Why is there no He–He Bond?
6.11 Atomic orbital overlap
6.12 The Homonuclear diatomic molecules from lithium to fluorine
6.13 Heteronuclear diatomic molecules
6.14 Charge distribution
6.15 Hybridisation and resonance
6.16 Resonance and the valence bond theory
6.17 Molecular geometry
6.18 Computational developments
6.19 Bibliography and further reading

Chapter 7: Bonding, Spectroscopy and Magnetism in Transition-Metal Complexes

7.0 Introduction
7.1 Historical development
7.2 The crystal field theory
7.3 The electronic energy levels of transition-metal complexes
7.4 The electronic spectroscopy of transition-metal complexes
7.5 Pairing energies; low-spin and high-spin complexes
7.6 The magnetism of transition-metal complexes
7.7 Covalency and the ligand field theory
7.8 Bibliography and further reading

Chapter 8: Spectroscopy

8.0 The interaction of radiation with matter
8.1 Electromagnetic radiation
8.2 Polarised light
8.3 The electromagnetic spectrum
8.4 Photons and their properties
8.5 Selection rules
8.6 The quantum mechanics of transition probability
8.7 The nature of the time-independent interaction
8.8 Spectroscopic time scales
8.9 Quantum electrodynamics
8.10 Spectroscopic units and notation
8.11 The Einstein coefficients
8.12 Bibliography and further reading

Chapter 9: Nuclear Magnetic Resonance Spectroscopy

9.0 Introduction
9.1 The magnetic properties of atomic nuclei
9.2 The frequency region of NMR spectroscopy
9.3 The NMR selection rule
9.4 The chemical shift
9.5 Nuclear spin–spin coupling
9.6 The energy levels of a nuclear spin system
9.7 The intensities of NMR spectral lines
9.8 Quantum mechanics and NMR spectroscopy
9.9 Bibliography and further reading

Chapter 10: Infrared Spectroscopy

10.0 Introduction
10.1 The origin of the infrared spectra of molecules
10.2 Simple harmonic motion
10.3 The quantum-mechanical harmonic oscillator
10.4 Rotation of a diatomic molecule
10.5 Selection rules for vibrational and rotational transitions
10.6 Real diatomic molecules
10.7 Polyatomic molecules
10.8 Anharmonicity
10.9 The ab-initio calculation of IR spectra
10.10 The special case of near infrared spectroscopy
10.11 Bibliography and further reading

Chapter 11: Electronic Spectroscopy

11.0 Introduction
11.1 Atomic and molecular orbitals
11.2 The spectra of covalent molecules
11.3 Charge transfer (CT) spectra
11.4 Many-electron wave functions
11.5 The 1s12s1 configuration of the helium atom; singlet and triplet states
11.6 The Π-electron spectrum of benzene
11.7 Selection rules
11.8 Slater determinants (Appendix 6)
11.9 Bibliography and further reading

Chapter 12: Some Special Topics

12.0 Introduction
12.1 The Hückel molecular orbital (HMO) theory
12.2 Magnetism in chemistry
12.3 The band theory of solids
12.4 Bibliography and further reading

Appendices

1 Fundamental Constants and Atomic Units
2 The Variation Method and the Secular Equations
3 Energies and Wave Functions by Matrix Diagonalisation
4 Perturbation Theory
5 The Spherical Harmonics and Hydrogen Atom Wave Functions
6 Slater Determinants
7 Spherical Polar Co-ordinates
8 Numbers: Real, Imaginary and Complex
9 Dipole and Transition Dipole Moments
10 Wave Functions for the 3F States of d2 using Shift Operators

Index