1. Auflage - November 2009
44,90 Euro
2009. 376 Seiten, Softcover
- Lehrbuch -
ISBN-10: 0-470-74659-9
ISBN-13: 978-0-470-74659-2 - John Wiley & Sons

Preis inkl. Mehrwertsteuer zzgl. Versandkosten.







Kurzbeschreibung
As a sequel to Frontier Orbitals, Molecular Orbitals and Organic Chemical Reactions is both a simplified account of molecular orbital theory and a review of its applications in organic chemistry. This text provides a basic introduction to organic chemistry with illustrative examples. This book presents topics like structures of organic molecules, molecular orbital theory, chemical reactions, and more through a non-mathematical, accessible manner. Every organic chemist, whether student or research worker, mathematically competent or not, will find this text vital to the understanding of molecular orbital theory and organic chemistry.

Aus dem Inhalt
Preface.

1 Principles.

1.1 The Orbital Model.

1.2 Mathematical Methods.

1.3 Basic Postulates.

1.4 Physical Interpretation of the Basic Principles.

2 Matrices.

2.1 Definitions and Elementary Properties.

2.2 Properties of Determinants.

2.3 Special Matrices.

2.4 The Matrix Eigenvalue Problem.

3 Atomic Orbitals.

3.1 Atomic Orbitals as a Basis for Molecular Calculations.

3.2 Hydrogen-like Atomic Orbitals.

3.3 Slater-type Orbitals.

3.4 Gaussian-type Orbitals.

4 The Variation Method.

4.1 Variational Principles.

4.2 Nonlinear Parameters.

4.3 Linear Parameters and the Ritz Method.

4.4 Applications of the Ritz Method.

Appendix: The Integrals J, K, J´ and K´.

5 Spin.

5.1 The Zeeman Effect.

5.2 The Pauli Equations for One-electron Spin.

5.3 The Dirac Formula for N-electron Spin.

6 Antisymmetry of Many-electron Wavefunctions.

6.1 Antisymmetry Requirement and the Pauli Principle.

6.2 Slater Determinants.

6.3 Distribution Functions.

6.4 Average Values of Operators.

7 Self-consistent-field Calculations and Model Hamiltonians.

7.1 Elements of Hartree-Fock Theory for Closed Shells.

7.2 Roothaan Formulation of the LCAO-MO-SCF Equations.

7.3 Molecular Self-consistent-field Calculations.

7.4 HEURuckel Theory.

7.5 A Model for the One-dimensional Crystal.

8 Post-Hartree-Fock Methods.

8.1 Configuration Interaction.

8.2 Multiconfiguration Self-consistent-field.

8.3 Møller-Plesset Theory.

8.4 The MP2-R12 Method.

8.5 The CC-R12 Method.

8.6 Density Functional Theory.

9 Valence Bond Theory and the Chemical Bond.

9.1 The Born-Oppenheimer Approximation.

9.2 The Hydrogen Molecule H2.

9.3 The Origin of the Chemical Bond.

9.4 Valence Bond Theory and the Chemical Bond.

9.5 Hybridization and Molecular Structure.

9.6 Pauling's Formula for Conjugated and Aromatic Hydrocarbons.

10 Elements of Rayleigh-Schroedinger Perturbation Theory.

10.1 Rayleigh-Schroedinger Perturbation Equations up to Third Order.

10.2 First-order Theory.

10.3 Second-order Theory.

10.4 Approximate E2 Calculations: The Hylleraas Functional.

10.5 Linear Pseudostates and Molecular Properties.

10.6 Quantum Theory of Magnetic Susceptibilities.

Appendix: Evaluation of μ and μ.

11 Atomic and Molecular Interactions.

11.1 The H-H Nonexpanded Interactions up to Second Order.

11.2 The H-H Expanded Interactions up to Second Order.

11.3 Molecular Interactions.

11.4 Van der Waals and Hydrogen Bonds.

11.5 The Keesom Interaction.

12 Symmetry.

12.1 Molecular Symmetry.

12.2 Group Theoretical Methods.

12.3 Illustrative Examples.

References.

Author Index.

Subject Index.