Quantum Mechanics For Organic Chemists - 1st Edition - ISBN: 9780127816500, 9780323159746

Quantum Mechanics For Organic Chemists

1st Edition

Authors: Howard Zimmerman
eBook ISBN: 9780323159746
Imprint: Academic Press
Published Date: 28th May 1975
Page Count: 226
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Quantum Mechanics for Organic Chemists is based on the author's first-year graduate course on quantum mechanics for Organic Chemistry majors. The book not only makes a gradual transition from elementary to advanced, but also tries an approach that allows students to have a more intuitive learning. The book covers concepts in quantum physics and topics such as the LCAO-MO Huckel Approach; group theory; and extensions, modifications, and applications of the Huckel approach. Also included in the book are the areas of three-dimensional treatments; polyelectron wave functions; the Slater determinant; and Pople's SCF equations. The text is recommended for graduate students of organic chemistry who would like to know more about the applications of quantum mechanics in their field. Quantum physicists who are interested in the field of organic chemistry would also find the book appealing.

Table of Contents



Chapter 1 Delineation of the Methods and Results of the LCAO-MO Hiickel Approach

1.1 Some Preliminary Basic Definitions and Introductory Material

1.2 Basic Procedure for Quantum Mechanical Mixing of Atomic Orbitals; Solution for Molecular Orbital Energies

1.3 Elucidation of the Electronic Nature of Molecular Orbitals; Determination of LCAO-MO Coefficients

1.4 Choice of the Basis Set of Atomic Orbitals in LCAO-MO Calculations

1.5 Cases Where Negative Overlap Is Enforced in the Basis Set

1.6 The Hückel and Möbius Rules

1.7 Relation between the LCAO-MO Coefficients and the Molecular Orbital Energies



Chapter 2 Introduction to Some Concepts of Quantum Mechanics and the Theoretical Basis of the LCAO-MO Method

2.1 Fundamental Concepts of Quantum Mechanics

2.2 The Variation Method; Minimization of LCAO-MO Energy to Give the Secular Equation and Secular Determinant

2.3 Justification of the Method of Cofactors for Determining LCAO Coefficients

2.4 The Hermitian Character of the Molecular Orbital Operators

2.5 Rank of Secular Determinants as Affecting Determination of Coefficients

Suggested Reading

Chapter 3 The Use of Molecular Symmetry for Simplification of Secular Determinants; Introduction to Group Theory

3.1 Conversion of Secular Determinants Expressed in Terms of Atomic Orbitals into Secular Determinants Expressed in Terms of Group (Symmetry) Orbitals

3.2 Matrix Methods for Diagonalizing Secular Determinants and Matrices; The Heisenberg Formulation of Quantum Mechanics

3.3 Matrix Methods for Perturbation Calculations

3.4 The Jacobi Method for Diagonalization of Matrices

3.5 More Formal Use of Symmetry by Means of Group Theory

3.6 Complex Characters in Deriving the Hückel and Möbius Solutions

3.7 Use of Moiety Eigenfunctions in Construction of Molecular Orbitals


Suggested Reading

Chapter 4 Extensions, Modifications, and Applications of the Hückel Approach

4.1 Calculations for Molecules Containing Heteroatoms

4.2 Inclusion of Overlap

4.3 Treatment of Hybrid and Unusually Oriented Orbitals

4.4 Properties of Alternant Hydrocarbons

4.5 The Dewar Nonbonding MO Method

4.6 Nonbonding MOs in Möbius Systems

4.7 Uses of the NBMO Coefficients

4.8 The Mulliken-Wheland-Mann and Omega Techniques

4.9 Correlation Diagrams; Reaction Allowedness and Forbiddenness



Chapter 5 More Advanced Methods; Three-Dimensional Treatments and Polyelectron Wavefunctions

5.1 Polyelectron Wavef unctions; Slater Determinants

5.2 Energy of a Single Slater Determinantal Wavefunction

5.3 Evaluation of MO Repulsion Integrals

5.4 Energy of a Slater Determinant for a Closed Shell in Terms of Atomic Orbital Integrals

5.5 Minimization of the Energy of a Slater Determinant; Roothaan's SCF Equations

5.6 Pople's SCF Equations

5.7 Configuration Interaction

5.8 General Expressions for Use in Configuration Interaction

5.9 Three-Dimensional Hückel Theory; The Extended Hückel Treatment

5.10 Three-Dimensional SCF Methods



Answers to Problems



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© Academic Press 1975
Academic Press
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About the Author

Howard Zimmerman

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