Quantum Chemistry 7th Edition by Ira Levine – Ebook PDF Instant Download/Delivery: 0133558951 , 9780133558951
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ISBN 10: 0133558951
ISBN 13: 9780133558951
Author: Ira Levine
This is the eBook of the printed book and may not include any media, website access codes, or print supplements that may come packaged with the bound book. Known for its solid presentation of mathematics, this bestseller is a rigorous but accessible introduction to both quantum chemistry and the math needed to master it. Quantum Chemistry, Seventh Edition covers quantum mechanics, atomic structure, and molecular electronic structure, and provides a thorough, unintimidating treatment of operators, differential equations, simultaneous linear equations, and other areas of required math. Practical for readers in all branches of chemistry, the new edition reflects the latest quantum chemistry research and methods of computational chemistry, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties.
Quantum Chemistry 7th Table of contents:
Chapter 1 The Schrödinger Equation
1.1 Quantum Chemistry
1.2 Historical Background of Quantum Mechanics
1.3 The Uncertainty Principle
1.4 The Time-Dependent Schrödinger Equation
1.5 The Time-Independent Schrödinger Equation
1.6 Probability
Example
Exercise
1.7 Complex Numbers
1.8 Units
1.9 Calculus
Summary
Problems
Chapter 2 The Particle in a Box
2.1 Differential Equations
2.2 Particle in a One-Dimensional Box
Example
Exercise
2.3 The Free Particle in One Dimension
2.4 Particle in a Rectangular Well
2.5 Tunneling
Summary
Problems
Chapter 3 Operators
3.1 Operators
Example
Exercise
Example
Exercise
Example
Example
Exercise
3.2 Eigenfunctions and Eigenvalues
Example
Example
3.3 Operators and Quantum Mechanics
Example
3.4 The Three-Dimensional, Many-Particle Schrödinger Equation
3.5 The Particle in a Three-Dimensional Box
3.6 Degeneracy
3.7 Average Values
Example
Exercise
3.8 Requirements for an Acceptable Wave Function
Summary
Problems
Chapter 4 The Harmonic Oscillator
4.1 Power-Series Solution of Differential Equations
4.2 The One-Dimensional Harmonic Oscillator
4.3 Vibration of Diatomic Molecules
Example
Exercise
4.4 Numerical Solution of the One-Dimensional Time-Independent Schrödinger Equation
Summary
Problems
Chapter 5 Angular Momentum
5.1 Simultaneous Specification of Several Properties
Example
Exercise
Example
5.2 Vectors
5.3 Angular Momentum of a One-Particle System
5.4 The Ladder-Operator Method for Angular Momentum
Summary
Problems
Chapter 6 The Hydrogen Atom
6.1 The One-Particle Central-Force Problem
6.2 Noninteracting Particles and Separation of Variables
6.3 Reduction of the Two-Particle Problem to Two One-Particle Problems
6.4 The Two-Particle Rigid Rotor
Example
Exercise
6.5 The Hydrogen Atom
6.6 The Bound-State Hydrogen-Atom Wave Functions
6.7 Hydrogenlike Orbitals
6.8 The Zeeman Effect
6.9 Numerical Solution of the Radial Schrödinger Equation
Summary
Problems
Chapter 7 Theorems of Quantum Mechanics
7.1 Notation
7.2 Hermitian Operators
7.3 Expansion in Terms of Eigenfunctions
7.4 Eigenfunctions of Commuting Operators
Theorem 4
Theorem 5
Theorem 6
7.5 Parity
Theorem 7
7.6 Measurement and the Superposition of States
Theorem 8
Theorem 9
Example
Exercise
Example
7.7 Position Eigenfunctions
7.8 The Postulates of Quantum Mechanics
Postulate 1
Postulate 2
Postulate 3
Postulate 4
Postulate 5
Postulate 6
Example
7.9 Measurement and the Interpretation of Quantum Mechanics
7.10 Matrices
Summary
Problems
Chapter 8 The Variation Method
8.1 The Variation Theorem
The Variation Theorem
Example
Exercise
Example
Exercise
8.2 Extension of the Variation Method
8.3 Determinants
Example
8.4 Simultaneous Linear Equations
Example
Exercise
Example
8.5 Linear Variation Functions
Example
8.6 Matrices, Eigenvalues, and Eigenvectors
Example
Summary
Problems
Chapter 9 Perturbation Theory
9.1 Perturbation Theory
9.2 Nondegenerate Perturbation Theory
9.3 Perturbation Treatment of the Helium-Atom Ground State
9.4 Variation Treatments of the Ground State of Helium
9.5 Perturbation Theory for a Degenerate Energy Level
9.6 Simplification of the Secular Equation
9.7 Perturbation Treatment of the First Excited States of Helium
9.8 Time-Dependent Perturbation Theory
9.9 Interaction of Radiation and Matter
Summary
Problems
Chapter 10 Electron Spin and the Spin–Statistics Theorem
10.1 Electron Spin
10.2 Spin and the Hydrogen Atom
10.3 The Spin–Statistics Theorem
10.4 The Helium Atom
10.5 The Pauli Exclusion Principle
10.6 Slater Determinants
10.7 Perturbation Treatment of the Lithium Ground State
10.8 Variation Treatments of the Lithium Ground State
10.9 Spin Magnetic Moment
10.10 Ladder Operators for Electron Spin
Summary
Problems
Chapter 11 Many-Electron Atoms
11.1 The Hartree–Fock Self-Consistent-Field Method
11.2 Orbitals and the Periodic Table
11.3 Electron Correlation
11.4 Addition of Angular Momenta
Example
Exercise
Example
Exercise
11.5 Angular Momentum in Many-Electron Atoms
11.6 Spin–Orbit Interaction
Example
Exercise
11.7 The Atomic Hamiltonian
11.8 The Condon–Slater Rules
Summary
Problems
Chapter 12 Molecular Symmetry
12.1 Symmetry Elements and Operations
12.2 Symmetry Point Groups
Summary
Problems
Chapter 13 Electronic Structure of Diatomic Molecules
13.1 The Born–Oppenheimer Approximation
13.2 Nuclear Motion in Diatomic Molecules
Example
13.3 Atomic Units
13.4 The Hydrogen Molecule Ion
13.5 Approximate Treatments of the H2+ Ground Electronic State
13.6 Molecular Orbitals for H2+. Excited States
13.7 MO Configurations of Homonuclear Diatomic Molecules
13.8 Electronic Terms of Diatomic Molecules
13.9 The Hydrogen Molecule
13.10 The Valence-Bond Treatment of H2
13.11 Comparison of the MO and VB Theories
13.12 MO and VB Wave Functions for Homonuclear Diatomic Molecules
13.13 Excited States of H2
13.14 SCF Wave Functions for Diatomic Molecules
13.15 MO Treatment of Heteronuclear Diatomic Molecules
13.16 VB Treatment of Heteronuclear Diatomic Molecules
13.17 The Valence-Electron Approximation
13.18 Summary
Problems
Chapter 14 Theorems of Molecular Quantum Mechanics
14.1 Electron Probability Density
14.2 Dipole Moments
14.3 The Hartree–Fock Method for Molecules
14.4 The Virial Theorem
Example
14.5 The Virial Theorem and Chemical Bonding
14.6 The Hellmann–Feynman Theorem
Example
14.7 The Electrostatic Theorem
Summary
Problems
Chapter 15 Molecular Electronic Structure
15.1 Ab Initio, Density-Functional, Semiempirical, and Molecular-Mechanics Methods
15.2 Electronic Terms of Polyatomic Molecules
15.3 The SCF MO Treatment of Polyatomic Molecules
15.4 Basis Functions
Example
15.5 The SCF MO Treatment of H2O
15.6 Population Analysis and Bond Orders
Example
15.7 The Molecular Electrostatic Potential, Molecular Surfaces, and Atomic Charges
15.8 Localized MOs
15.9 The SCF MO Treatment of Methane, Ethane, and Ethylene
15.10 Molecular Geometry
15.11 Conformational Searching
15.12 Molecular Vibrational Frequencies
15.13 Thermodynamic Properties
15.14 Ab Initio Quantum Chemistry Programs
15.15 Performing Ab Initio Calculations
15.16 Speeding Up Hartree–Fock Calculations
15.17 Solvent Effects
Problems
Chapter 16 Electron-Correlation Methods
16.1 Correlation Energy
16.2 Configuration Interaction
Example
16.3 Møller–Plesset (MP) Perturbation Theory
16.4 The Coupled-Cluster Method
16.5 Density-Functional Theory
16.6 Composite Methods for Energy Calculations
16.7 The Diffusion Quantum Monte Carlo Method
16.8 Noncovalent Interactions
16.9 NMR Shielding Constants
16.10 Fragmentation Methods
16.11 Relativistic Effects
16.12 Valence-Bond Treatment of Polyatomic Molecules
16.13 The GVB, VBSCF, and BOVB Methods
16.14 Chemical Reactions
Problems
Chapter 17 Semiempirical and Molecular-Mechanics Treatments of Molecules
17.1 Semiempirical MO Treatments of Planar Conjugated Molecules
17.2 The Hückel MO Method
17.3 The Pariser–Parr–Pople Method
17.4 General Semiempirical MO and DFT Methods
17.5 The Molecular-Mechanics Method
17.6 Empirical and Semiempirical Treatments of Solvent Effects
17.7 Chemical Reactions
17.8 The Future of Quantum Chemistry
Problems
A Appendix A.1 A.2 A.3 A.4 A.5
Bibliography
Answers to Selected Problems
Index
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