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Quantum Chemistry,9780136855125
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Quantum Chemistry

by
Edition:
6th
ISBN13:

9780136855125

ISBN10:
0136855121
Format:
Hardcover
Pub. Date:
1/1/2009
Publisher(s):
Pearson College Div
List Price: $134.60
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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.

Author Biography

Ira N. Levine is Professor of Chemistry at Brooklyn College of the City University of New York.

Table of Contents

PREFACE ix
1 THE SCHRODINGER EQUATION
1(20)
1.1 Quantum Chemistry
1(1)
1.2 Historical Background of Quantum Mechanics
2(3)
1.3 The Uncertainty Principle
5(2)
1.4 The Time-Dependent Schrodinger Equation
7(5)
1.5 The Time-Independent Schrodinger Equation
12(2)
1.6 Probability
14(2)
1.7 Complex Numbers
16(2)
1.8 Units
18(1)
1.9 Summary
18(3)
2 THE PARTICLE IN A BOX
21(14)
2.1 Differential Equations
21(1)
2.2 Particle in a One-Dimensional Box
22(6)
2.3 The Free Particle in One Dimension
28(1)
2.4 Particle in a Rectangular Well
29(2)
2.5 Tunneling
31(1)
2.6 Summary
32(3)
3 OPERATORS
35(27)
3.1 Operators
35(4)
3.2 Eigenfunctions and Eigenvalues
39(1)
3.3 Operators and Quantum Mechanics
40(6)
3.4 The Three-Dimensional Many-Particle Schrodinger Equation
46(3)
3.5 The Particle in a Three-Dimensional Box
49(3)
3.6 Degeneracy
52(1)
3.7 Average Values
53(4)
3.8 Requirements for an Acceptable Wave Function
57(1)
3.9 Summary
58(4)
4 THE HARMONIC OSCILLATOR
62(32)
4.1 Power-Series Solution of Differential Equations
62(3)
4.2 The One-Dimensional Harmonic Oscillator
65(9)
4.3 Vibration of Molecules
74(4)
4.4 Numerical Solution of the One-Dimensional Time-Independent Schrodinger Equation
78(11)
4.5 Summary
89(5)
5 ANGULAR MOMENTUM
94(29)
5.1 Simultaneous Specification of Several Properties
94(3)
5.2 Vectors
97(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


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