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Quantum Chemistry

by: Levine, Ira N.

Quantum Chemistry

by: Levine, Ira N.

ISBN 13:
9780136855125
ISBN 10:
0136855121
Edition: 5th
Format: Hardcover
Copyright: 01/01/2009
Publisher: Pearson College Div
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Summary

"The Sixth Edition of this widely used textbook presents quantum chemistry for beginning graduate students and advanced undergraduates. The subject is carefully explained step-by-step, allowing students to easily follow the presentation. Necessary mathematics is reviewed in detail. Worked examples aid learning. A solutions manual for the problems is available. Extensive discussions of modern abinitio, density functional, semiempirical, and molecular mechanics methods are included."--BOOK JACKET.

PREFACE

1 THE SCHRODINGER EQUATION

(20)

1.1 Quantum Chemistry

(1)

1.2 Historical Background of Quantum Mechanics

(3)

1.3 The Uncertainty Principle

(2)

1.4 The Time-Dependent Schrodinger Equation

(5)

1.5 The Time-Independent Schrodinger Equation

(2)

1.6 Probability

(2)

1.7 Complex Numbers

(2)

1.8 Units

(1)

1.9 Summary

(3)

2 THE PARTICLE IN A BOX

(14)

2.1 Differential Equations

(1)

2.2 Particle in a One-Dimensional Box

(6)

2.3 The Free Particle in One Dimension

(1)

2.4 Particle in a Rectangular Well

(2)

2.5 Tunneling

(1)

2.6 Summary

(3)

3 OPERATORS

(27)

3.1 Operators

(4)

3.2 Eigenfunctions and Eigenvalues

(1)

3.3 Operators and Quantum Mechanics

(6)

3.4 The Three-Dimensional Many-Particle Schrodinger Equation

(3)

3.5 The Particle in a Three-Dimensional Box

(3)

3.6 Degeneracy

(1)

3.7 Average Values

(4)

3.8 Requirements for an Acceptable Wave Function

(1)

3.9 Summary

(4)

4 THE HARMONIC OSCILLATOR

(32)

4.1 Power-Series Solution of Differential Equations

(3)

4.2 The One-Dimensional Harmonic Oscillator

(9)

4.3 Vibration of Molecules

(4)

4.4 Numerical Solution of the One-Dimensional Time-Independent Schrodinger Equation

(11)

4.5 Summary

(5)

5 ANGULAR MOMENTUM

(29)

5.1 Simultaneous Specification of Several Properties

(3)

5.2 Vectors

(5)

5.3 Angular Momentum of a One-Particle System

102

(13)

5.4 The Ladder-Operator Method for Angular Momentum

115

(5)

5.5 Summary

120

(3)

6 THE HYDROGEN ATOM

123

(40)

6.1 The One-Particle Central-Force Problem

123

(2)

6.2 Noninteracting Particles and Separation of Variables

125

(2)

6.3 Reduction of the Two-Particle Problem to Two One-Particle Problems

127

(3)

6.4 The Two-Particle Rigid Rotor

130

(1)

6.5 The Hydrogen Atom

134

(8)

6.6 The Bound-State Hydrogen-Atom Wave Functions

142

(8)

6.7 Hydrogenlike Orbitals

150

(4)

6.8 The Zeeman Effect

154

(3)

6.9 Numerical Solution of the Radial Schrodinger Equation

157

(1)

6.10 Summary

158

(5)

7 THEOREMS OF QUANTUM MECHANICS

163

(45)

7.1 Introduction

163

(1)

7.2 Hermitian Operators

164

(6)

7.3 Expansion in Terms of Eigenfunctions

170

(5)

7.4 Eigenfunctions of Commuting Operators

175

(3)

7.5 Parity

178

(4)

7.6 Measurement and the Superposition of States

182

(5)

7.7 Position Eigenfunctions

187

(3)

7.8 The Postulates of Quantum Mechanics

190

(4)

7.9 Measurement and the Interpretation of Quantum Mechanics

194

(4)

7.10 Matrices

198

(3)

7.11 Summary

201

(7)

8 THE VARIATION METHOD

208

(37)

8.1 The Variation Theorem

208

(4)

8.2 Extension of the Variation Method

212

(1)

8.3 Determinants

213

(4)

8.4 Simultaneous Linear Equations

217

(3)

8.5 Linear Variation Functions

220

(8)

8.6 Matrices, Eigenvalues, and Eigenvectors

228

(7)

8.7 Summary

235

(10)

9 PERTURBATION THEORY

245

(37)

9.1 Introduction

245

(1)

9.2 Nondegenerate Perturbation Theory

246

(6)

9.3 Perturbation Treatment of the Helium-Atom Ground State

252

(4)

9.4 Variation Treatments of the Ground State of Helium

256

(3)

9.5 Perturbation Theory for a Degenerate Energy Level

259

(4)

9.6 Simplification of the Secular Equation

263

(2)

9.7 Perturbation Treatment of the First Excited States of Helium

265

(7)

9.8 Comparison of the Variation and Perturbation Methods

272

(1)

9.9 Time-Dependent Perturbation Theory

272

(3)

9.10 Interaction of Radiation and Matter

275

(2)

9.11 Summary

277

(5)

10 ELECTRON SPIN AND THE PAULI PRINCIPLE

282

(23)

10.1 Electron Spin

282

(3)

10.2 Spin and the Hydrogen Atom

285

(1)

10.3 The Pauli Principle

285

(3)

10.4 The Helium Atom

288

(2)

10.5 The Pauli Exclusion Principle

290

(5)

10.6 Slater Determinants

295

(2)

10.7 Perturbation Treatment of the Lithium Ground State

297

(1)

10.8 Variation Treatments of the Lithium Ground State

298

(1)

10.9 Spin Magnetic Moment

299

(1)

10.10 Ladder Operators for Electron Spin

300

(2)

10.11 Summary

302

(3)

11 MANY-ELECTRON ATOMS

305

(42)

11.1 The Hartree-Fock Self-Consistent-Field Method

305

(7)

11.2 Orbitals and the Periodic Table

312

(3)

11.3 Electron Correlation

315

(3)

11.4 Addition of Angular Momenta

318

(5)

11.5 Angular Momentum in Many-Electron Atoms

323

(12)

11.6 Spin-Orbit Interaction

335

(2)

11.7 The Atomic Hamiltonian

337

(2)

11.8 The Condon-Slater Rules

339

(3)

11.9 Summary

342

(5)

12 MOLECULAR SYMMETRY

347

(19)

12.1 Symmetry Elements and Operations

347

(8)

12.2 Symmetry Point Groups

355

(7)

12.3 Summary

362

(4)

13 ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES

366

(93)

13.1 The Born-Oppenheimer Approximation

366

(4)

13.2 Nuclear Motion in Diatomic Molecules

370

(5)

13.3 Atomic Units

375

(1)

13.4 The Hydrogen Molecule Ion

376

(5)

13.5 Approximate Treatments of the H^(+)(2) Ground Electronic State

381

(9)

13.6 Molecular Orbitals for H^(+)(2) Excited States

390

(6)

13.7 MO Configurations of Homonuclear Diatomic Molecules

396

(6)

13.8 Electronic Terms of Diatomic Molecules

402

(5)

13.9 The Hydrogen Molecule

407

(3)

13.10 The Valence-Bond Treatment of H(2)

410

(4)

13.11 Comparison of the MO and VB Theories

414

(2)

13.12 MO and VB Wave Functions for Homonuclear Diatomic Molecules

416

(3)

13.13 Excited States of H(2)

419

(2)

13.14 Electron Probability Density

421

(2)

13.15 Dipole Moments

423

(3)

13.16 The Hartree-Fock Method for Molecules

426

(10)

13.17 SCF Wave Functions for Diatomic Molecules

436

(3)

13.18 MO Treatment of Heteronuclear Diatomic Molecules

439

(3)

13.19 VB Treatment of Heteronuclear Diatomic Molecules

442

(1)

13.20 The Valence-Electron Approximation

443

(1)

13.21 CI Wave Functions

444

(7)

13.22 Summary

451

(8)

14 THE VIRIAL THEOREM AND THE HELLMANN-FEYNMAN THEOREM

459

(21)

14.1 The Virial Theorem

459

(7)

14.2 The Virial Theorem and Chemical Bonding

466

(3)

14.3 The Hellmann-Feynman Theorem

469

(3)

14.4 The Electrostatic Theorem

472

(6)

14.5 Summary

478

(2)

15 AB INITIO AND DENSITY-FUNCTIONAL TREATMENTS OF MOLECULES

480

(146)

15.1 Ab Initio, Density-Functional, Semiempirical, and Molecular-Mechanics Methods

480

(1)

15.2 Electronic Terms of Polyatomic Molecules

481

(4)

15.3 The SCF MO Treatment of Polyatomic Molecules

485

(1)

15.4 Basis Functions

486

(8)

15.5 Speeding Up Hartree-Fock Calculations

494

(4)

15.6 The SCF MO Treatment of H(2)O

498

(7)

15.7 Population Analysis

505

(3)

15.8 The Molecular Electrostatic Potential and Atomic Charges

508

(3)

15.9 Localized MOs

511

(6)

15.10 The SCF MO Treatment of Methane, Ethane, and Ethylene

517

(11)

15.11 Molecular Geometry

528

(11)

15.12 Conformational Searching

539

(6)

15.13 Molecular Vibrational Frequencies

545

(3)

15.14 Thermodynamic Properties

548

(2)

15.15 Ab Initio Quantum Chemistry Programs

550

(1)

15.16 Performing Ab Initio Calculations

551

(6)

15.17 Configuration Interaction

557

(6)

15.18 Moller-Plesset (MP) Perturbation Theory

563

(5)

15.19 The Coupled-Cluster Method

568

(5)

15.20 Density-Functional Theory

573

(19)

15.21 Composite Methods for Energy Calculations

592

(1)

15.22 Solvent Effects

593

(9)

15.23 Relativistic Effects

602

(2)

15.24 Valence-Bond Treatment of Polyatomic Molecules

604

(8)

15.25 The Generalized Valence-Bond Method

612

(1)

15.26 Chemical Reactions

613

(13)

16 SEMIEMPIRICAL AND MOLECULAR-MECHANICS TREATMENTS OF MOLECULES

626

(67)

16.1 Semiempirical MO Treatments of Planar Conjugated Molecules

626

(1)

16.2 The Free-Electron MO Method

627

(2)

16.3 The Huckel MO Method

629

(21)

16.4 The Pariser-Parr-Pople Method

650

(2)

16.5 General Semiempirical MO Methods

652

(12)

16.6 The Molecular-Mechanics Method

664

(16)

16.7 Empirical and Semiempirical Treatments of Solvent Effects

680

(4)

16.8 Chemical Reactions

684

(9)

17 COMPARISONS OF METHODS

693

(17)

17.1 Molecular Geometry

693

(3)

17.2 Energy Changes

696

(7)

17.3 Other Properties

703

(2)

17.4 Hydrogen Bonding

705

(2)

17.5 Conclusion

707

(1)

17.6 The Future of Quantum Chemistry

708

(2)

APPENDIX

710

(2)

BIBLIOGRAPHY

712

(3)

ANSWERS TO SELECTED PROBLEMS

715

(6)

INDEX

721

Amazon no longer offers textbook rentals. We do!

Quantum Chemistry

Quantum Chemistry

9780136855125

0136855121

Summary

Author Biography

Table of Contents

Supplemental Materials

Write a Review

Amazon no longer offers textbook rentals. We do!

Quantum Chemistry

Quantum Chemistry

9780136855125

0136855121

Summary

Author Biography

Table of Contents

Supplemental Materials

Write a Review

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