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Quantum Chemistry & Spectroscopy, 2/E
Thomas Engel, University of Washington

ISBN-10: 0321615042
ISBN-13:  9780321615046

Publisher:  Prentice Hall
Copyright:  2010
Format:  Cloth; 512 pp
Published:  04/17/2009
Status: Instock


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Description

For courses in Quantum Chemistry.

This full-color, modern physical chemistry text offers arresting illustrations that set it apart from others of its kind. The authors focus on core topics of physical chemistry, presented within a modern framework of applications. Extensive math derivations are provided, yet the book retains the significant chemical rigor needed in physical chemistry.


Features

• Focusing on core topics, the authors believe it is better for students at this level to understand key topics more deeply, than to have a shallow understanding of a broad range of topics. Their premise is that with a firm foundation in the basics it will be easier for the student to understand the extension of the basic model to more complex cases. Supplemental sections expand on core concepts and are included as optional reading.

• Modern applications are drawn from biology, environmental science, and material science.   Spectroscopy applications are introduced early in concert with theory. For example, IR and rotational spectroscopy are discussed immediately after the harmonic oscillator and the rigid rotar.

• An emphasis on problem solving includes numerous worked examples that help students practice their math and problem-solving skills. EOC problems include concept questions, quantitative problems, and a set of problems related to the web-based simulations and animations. Key equations are highlighted in the text.Math supplements are included in the appendix.

• Modern research is featured throughout along with new developments in the field like scanning tunneling microscopy, bandgap engineering, quantum wells, teleportation, and quantum computing, to capture students’ attention and show them that physical chemistry is a dynamic branch of science.

• A chapter on Computational Chemistry written by Warren Hehre is included. Hehre has a distinguished reputation as a developer of computational chemistry software and is credited with bringing these techniques to the educational environment.

• Chemistry Place for Physical Chemistry Website features web-based problems and simulations that require students to generate graphs, answer questions, or write short essays to demonstrate their understanding of the material. Each online problem is an assignable exercise that the student can submit to the instructor.

• A full-color design helps to grab and maintain students' attention.


New To This Edition

•    More bio-related material now appears in the chapters and in the end-of-chapter problems.

•    The Second Edition includes 50% more end-of-chapter concept questions than the previous edition.

•    More than 25% new problems are found throughout.

•    New values for input variables are found in most quantitative problems from the first edition.

•    Computational chemistry problems have been added to the following chapters:
—Ch. 5: The Particle in the Box and the Real World
—Ch. 8: The Vibrational and Rotational Spectroscopy of Diatomic Molecules
—Ch. 10: Many-Electron Atoms
—Ch. 12: The Chemical Bond in Diatomic Molecules
—Ch. 13: Molecular Structure and Energy Levels for Polyatomic Molecules

•    Extensive revisions to include user input, introduce more biological material, and update applications are found in the following chapters:
—Ch. 5: The Particle in the Box and the Real World
—Ch. 6: Commuting and Noncommuting Operators and the Surprising Consequences of Entanglement
—Ch. 10: Many-Electron Atoms
—Ch. 11: Quantum States for Many-electron Atoms and Atomic Spectroscopy
—Ch. 12: The Chemical Bond in Diatomic Molecules
—Ch. 13: Molecular Structure and Energy Levels for Polyatomic Molecules
—Ch. 14: Electronic Spectroscopy

•    New online problems have been added.


Table of Contents

CHAPTER 1: FROM CLASSICAL TO QUANTUM MECHANICS
1.1    Why Study Quantum Mechanics?
1.2    Quantum Mechanics Arose Out of the Interplay of Experiments and Theory
1.3    Blackbody Radiation
1.4    The Photoelectric Effect
1.5    Particles Exhibit Wave-Like Behavior
1.6    Diffraction by a Double Slit
1.7    Atomic Spectra and the Bohr Model for the Hydrogen Atom

CHAPTER 2: THE SCHRÖDINGER EQUATION
2.1    What Determines If a System Needs to Be Described Using Quantum Mechanics?
2.2    Classical Waves and the Nondispersive Wave Equation
2.3    Waves Are Conveniently Represented as Complex Functions
2.4    Quantum Mechanical Waves and the Schrödinger Equation
2.5    Solving the Schrödinger Equation: Operators, Observables, Eigenfunctions, and Eigenvalues
2.6    The Eigenfunctions of a Quantum Mechanical Operator Are Orthogonal
2.7    The Eigenfunctions of a Quantum Mechanical Operator Form a Complete Set
2.8    Summing Up the New Concepts

CHAPTER 3: THE QUANTUM MECHANICAL POSTULATES
3.1    The Physical Meaning Associated with the Wave Function
3.2    Every Observable Has a Corresponding Operator
3.3    The Result of an Individual Measurement
3.4    The Expectation Value
3.5    The Evolution in Time of a Quantum Mechanical System

CHAPTER 4: USING QUANTUM MECHANICS ON SIMPLE SYSTEMS
4.1    The Free Particle
4.2    The Particle in a One-Dimensional Box
4.3    Two- and Three-Dimensional Boxes
4.4    Using the Postulates to Understand the Particle in the Box and Vice Versa

CHAPTER 5: THE PARTICLE IN THE BOX AND THE REAL WORLD
5.1    The Particle in the Finite Depth Box
5.2    Differences in Overlap between Core and Valence Electrons
5.3    Pi Electrons in Conjugated Molecules Can Be Treated as Moving Freely in a Box
5.4    Why Does Sodium Conduct Electricity and Why Is Diamond an Insulator?
5.5    Tunneling through a Barrier
5.6    The Scanning Tunneling Microscope
5.7    Tunneling in Chemical Reactions
5.8    (Supplemental) Quantum Wells and Quantum Dots

CHAPTER 6: COMMUTING AND NONCOMMUTING OPERATORS AND THE SURPRISING CONSEQUENCES OF ENTANGLEMENT
6.1    Commutation Relations
6.2    The Stern-Gerlach Experiment
6.3    The Heisenberg Uncertainty Principle
6.4    (Supplemental) The Heisenberg Uncertainty Principle Expressed in Terms of Standard Deviations
6.5    (Supplemental) A Thought Experiment Using a Particle in a Three-Dimensional Box
6.6    (Supplemental) Entangled States, Teleportation, and Quantum Computers

CHAPTER 7: A QUANTUM MECHANICAL MODEL FOR THE VIBRATION AND ROTATION OF MOLECULES
7.1    Solving the Schrödinger Equation for the Quantum Mechanical Harmonic Oscillator
7.2    Solving the Schrödinger Equation for Rotation in Two Dimensions
7.3    Solving the Schrödinger Equation for Rotation in Three Dimensions
7.4    The Quantization of Angular Momentum
7.5    The Spherical Harmonic Functions
7.6    (Optional Review) The Classical Harmonic Oscillator
7.7    (Optional Review) Angular Motion and the Classical Rigid Rotor
7.8    (Supplemental) Spatial Quantization

CHAPTER 8: THE VIBRATIONAL AND ROTATIONAL SPECTROSCOPY OF DIATOMIC MOLECULES
8.1    An Introduction to Spectroscopy
8.2    Absorption, Spontaneous Emission, and Stimulated Emission
8.3    An Introduction to Vibrational Spectroscopy
8.4    The Origin of Selection Rules
8.5    Infrared Absorption Spectroscopy
8.6    Rotational Spectroscopy
8.7    (Supplemental) Fourier Transform Infrared Spectroscopy
8.8    (Supplemental) Raman Spectroscopy
8.9    (Supplemental) How Does the Transition Rate between States Depend on Frequency?

CHAPTER 9: THE HYDROGEN ATOM
9.1    Formulating the Schrödinger Equation
9.2    Solving the Schrödinger Equation for the Hydrogen Atom
9.3    Eigenvalues and Eigenfunctions for the Total Energy
9.4    The Hydrogen Atom Orbitals
9.5    The Radial Probability Distribution Function
9.6    The Validity of the Shell Model of an Atom

CHAPTER 10: MANY-ELECTRON ATOMS
10.1    Helium: The Smallest Many-Electron Atom
10.2    Introducing Electron Spin
10.3    Wave Functions Must Reflect the Indistinguishability of Electrons
10.4    Using the Variational Method to Solve the Schrödinger Equation
10.5    The Hartree-Fock Self-Consistent Field Method
10.6    Understanding Trends in the Periodic Table from Hartree-Fock Calculations

CHAPTER 11: QUANTUM STATES FOR MANY-ELECTRON ATOMS AND ATOMIC SPECTROSCOPY
11.1    Good Quantum Numbers, Terms, Levels, and States
11.2    The Energy of a Configuration Depends on Both Orbital and Spin Angular Momentum
11.3    Spin-Orbit Coupling Breaks Up a Term into Levels
11.4    The Essentials of Atomic Spectroscopy
11.5    Analytical Techniques Based on Atomic Spectroscopy
11.6    The Doppler Effect
11.7    The Helium-Neon Laser
11.8    Laser Isotope Separation
11.9    Auger Electron and X-Ray Photoelectron Spectroscopies
11.10    Selective Chemistry of Excited States: O(3P) and O(1D)
11.11    (Supplemental) Configurations with Paired and Unpaired Electron Spins Differ in Energy

CHAPTER 12: THE CHEMICAL BOND IN DIATOMIC MOLECULES
12.1    The Simplest One-Electron Molecule:  
12.2    The Molecular Wave Function for Ground-State  
12.3    The Energy Corresponding to the H2+ Molecular Wave Functions  
12.4    A Closer Look at the H2+ Molecular Wave Functions  
12.5    Combining Atomic Orbitals to Form Molecular Orbitals
12.6    Molecular Orbitals for Homonuclear Diatomic Molecules
12.7    The Electronic Structure of Many-Electron Molecules
12.8    Bond Order, Bond Energy, and Bond Length
12.9    Heteronuclear Diatomic Molecules
12.10    The Molecular Electrostatic Potential

CHAPTER 13: MOLECULAR STRUCTURE AND ENERGY LEVELS FOR POLYATOMIC MOLECULES
13.1    Lewis Structures and the VSEPR Model
13.2    Describing Localized Bonds Using Hybridization for Methane, Ethene, and Ethyne
13.3    Constructing Hybrid Orbitals for Nonequivalent Ligands
13.4    Using Hybridization to Describe Chemical Bonding
13.5    Predicting Molecular Structure Using Molecular Orbital Theory
13.6    How Different Are Localized and Delocalized Bonding Models?
13.7    Qualitative Molecular Orbital Theory for Conjugated and Aromatic Molecules: The Hückel Model
13.8    From Molecules to Solids
13.9    Making Semiconductors Conductive at Room Temperature

CHAPTER 14: ELECTRONIC SPECTROSCOPY
14.1        The Energy of Electronic Transitions
14.2        Molecular Term Symbols
14.3        Transitions between Electronic States of Diatomic Molecules
14.4        The Vibrational Fine Structure of Electronic Transitions in Diatomic Molecules
14.5        UV-Visible Light Absorption in Polyatomic Molecules
14.6        Transitions among the Ground and Excited States
14.7        Singlet–Singlet Transitions: Absorption and Fluorescence
14.8        Intersystem Crossing and Phosphorescence
14.9        Fluorescence Spectroscopy and Analytical Chemistry
14.10    Ultraviolet Photoelectron Spectroscopy
14.11    Single Molecule Spectroscopy
14.12        Fluorescent Resonance Energy Transfer (FRET)
14.13    Linear and Circular Dichroism
14.14    (Supplemental) Assigning + and – to ∑ Terms of Diatomic Molecules

CHAPTER 15: COMPUTATIONAL CHEMISTRY
15.1        The Promise of Computational Chemistry
15.2        Potential Energy Surfaces
15.3        Hartree-Fock Molecular Orbital Theory: A Direct Descendant of the Schrödinger Equation
15.4        Properties of Limiting Hartree-Fock Models
15.5     Theoretical Models and Theoretical Model Chemistry
15.6     Moving Beyond Hartree-Fock Theory
15.7        Gaussian Basis Sets
15.8     Selection of a Theoretical Model
15.9        Graphical Models
15.10    Conclusion

CHAPTER 16: MOLECULAR SYMMETRY
16.1    Symmetry Elements, Symmetry Operations, and Point Groups
16.2    Assigning Molecules to Point Groups
16.3    The H2O Molecule and the C2v Point Group
16.4    Representations of Symmetry Operators, Bases for Representations, and the Character Table
16.5    The Dimension of a Representation
16.6    Using the C2v Representations to Construct Molecular Orbitals for H2O
16.7    The Symmetries of the Normal Modes of Vibration of Molecules
16.8    Selection Rules and Infrared versus Raman Activity
16.9    (Supplemental) Using the Projection Operator Method to Generate MOs That Are Bases for Irreducible Representations

CHAPTER 17: NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
17.1    Intrinsic Nuclear Angular Momentum and Magnetic Moment
17.2    The Energy of Nuclei of Nonzero Nuclear Spin in a Magnetic Field
17.3    The Chemical Shift for an Isolated Atom
17.4    The Chemical Shift for an Atom Embedded in a Molecule
17.5    Electronegativity of Neighboring Groups and Chemical Shifts
17.6    Magnetic Fields of Neighboring Groups and Chemical Shifts
17.7    Multiplet Splitting of NMR Peaks Arises through Spin–Spin Coupling
17.8    Multiplet Splitting When More Than Two Spins Interact
17.9    Peak Widths in NMR Spectroscopy
17.10    Solid-State NMR
17.11    NMR Imaging
17.12    (Supplemental) The NMR Experiment in the Laboratory and Rotating Frames
17.13    (Supplemental) Fourier Transform NMR Spectroscopy
17.14    (Supplemental) Two-Dimensional NMR


Next Edition(s)

  • Quantum Chemistry and Spectroscopy, 3/E
    Engel
    ©2013  |  Prentice Hall  |  Cloth; 528 pp  |  Estimated Availability : 02/29/2012
    ISBN-10: 0321766199  |  ISBN-13: 9780321766199
    Brief Description  |  More Info



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Author Bios

Thomas Engel has taught chemistry for more than 20 years at the University of Washington, where he is currently Professor of Chemistry and Associate Chair for the Undergraduate Program. Professor Engel received his bachelor's and master's degrees in chemistry from the Johns Hopkins University, and his Ph.D. in chemistry from the University of Chicago. He then spent 11 years as a researcher in Germany and Switzerland, in which time he received the Dr. rer. nat. habil. degree from the Ludwig Maximilians University in Munich. In 1980, he left the IBM research laboratory in Zurich to become a faculty member at the University of Washington.
 
Professor Engel's research interests are in the area of surface chemistry, and he has published more than 80 articles and book chapters in this field. He has received the Surface Chemistry or Colloids Award from the American Chemical Society and a Senior Humboldt Research Award from the Alexander von Humboldt Foundation, which has allowed him to establish collaborations with researchers in Germany. He is currently working together with European manufacturers of catalytic converters to improve their performance for diesel engines.

Philip Reid has taught chemistry at the University of Washington since he joined the chemistry faculty in 1995. Professor Reid received his bachelor's degree from the University of Puget Sound in 1986, and his Ph.D. in chemistry from the University of California at Berkeley in 1992. He performed postdoctoral research at the University of Minnesota, Twin Cities, campus before moving to Washington.
 
Professor Reid's research interests are in the areas of atmosphere chemistry, condensed-phase reaction dynamics, and nonlinear optical materials. He has published more than 70 articles in these fields. Professor Reid is the recipient of a CAREER award from the National Science Foundation, is a Cottrell Scholar of the Research Corporation, and is a Sloan fellow.

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