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Foreword.
Acknowledgments.
1 Introduction.
1.1 Basics of Computational Chemistry.
1.2 Aim of This Book.
1.3 How to Use This Book.
1.4 Structure of This Book.
1.5 The Chapters.
1.6 The Software.
2 Molecular Coordinates and Symmetry.
2.1 Aim.
2.2 Theoretical Background.
2.3 Demonstration.
2.4 Problems.
2.5 Technical Details.
2.6 Review and Summary.
References.
3 Vibrations of Diatomic Molecules: The Harmonic Approximation.
3.1 Aim.
3.2 Theoretical Background.
3.3 Demonstration.
3.4 Problems.
3.5 Technical Details.
3.6 Review and Summary.
References.
4 Vibrations of Diatomic Molecules: The Schrödinger Equation.
4.1 Aim.
4.2 Theoretical Background.
4.3 Demonstration.
4.4 Problems.
4.5 Technical Details.
4.6 Review and Summary.
References.
5 Atomic Orbitals.
5.1 Aim.
5.2 Theoretical Background.
5.3 Demonstration.
5.4 Problems.
5.5 Technical Details.
5.6 Review and Summary.
References.
6 Ionization Potentials and Electron Affinities of Atoms.
6.1 Aim.
6.2 Theoretical Background.
6.3 Demonstration.
6.4 Problems.
6.5 Technical Details.
6.6 Review and Summary.
References.
7 Hückel Molecular Orbital Theory: Stability of Conjugated Carbon Systems.
7.1 Aim.
7.2 Theoretical Background.
7.3 Demonstration.
7.4 Problems.
7.5 Technical Details.
7.6 Review and Summary.
References.
8 Hückel Molecular Orbital Theory: Bond Order, Charge Order, and Molecular Orbitals.
8.1 Aim.
8.2 Theoretical Background.
8.3 Demonstration.
8.4 Problems.
8.5 Review and Summary.
References.
9 Geometry Optimization of a Diatomic Molecule.
9.1 Aim.
9.2 Theoretical Background.
9.3 Demonstration.
9.4 Problems.
9.5 Technical Details.
9.6 Review and Summary.
References.
10 The Electron Spin.
10.1 Aim.
10.2 Theoretical Background.
10.3 Demonstration.
10.4 Problems.
10.5 Technical Details.
10.6 Review and Summary.
References.
11 Vibrational Spectroscopy.
11.1 Aim.
11.2 Theoretical Background.
11.3 Demonstration.
11.4 Problems.
11.5 Technical Details.
11.6 Review and Summary.
References.
12 Vibrational Spectroscopy and Character Tables – Advanced Topics.
12.1 Aim.
12.2 Theoretical Background.
12.3 Demonstration.
12.4 Problems.
12.5 Review and Summary.
References.
13 Ionization Potential and Electron Affinities of Molecules.
13.1 Aim.
13.2 Theoretical Background.
13.3 Demonstration.
13.4 Problems.
13.5 Review and Summary.
References.
14 Thermochemistry.
14.1 Aim.
14.2 Theoretical Background.
14.3 Demonstration.
14.4 Problems.
14.5 Review and Summary.
References.
15 Molecular Dynamics – Basic Concepts.
15.1 Aim.
15.2 Theoretical Background.
15.3 Demonstration.
15.4 Problems.
15.5 Review and Summary.
References.
16 Molecular Dynamics and Basic Thermodynamics.
16.1 Aim.
16.2 Theoretical Background.
16.3 Demonstration.
16.4 Problems.
16.5 Review and Summary.
References.
17 Molecular Dynamics – Simulated Annealing.
17.1 Aim.
17.2 Theoretical Background.
17.3 Demonstration.
17.4 Problems.
17.5 Review and Summary.
References.
Appendix The Computational Chemistry Software Delivered with This Book.
A.1 Getting Started.
A.2 A Brief Introduction to Linux.
A.3 Character Tables for Chemically Important Point Groups.
A.4 Computational Chemistry Software Delivered With This Book.
Index.
| Price | Condition | Delivery | Seller | Action |
| $99.99 | Digital |
| WonderClub |
Keith Bradford
reviewed Computational Chemistry Workbook: Learning Through Examples on September 29, 2018
Computational Chemistry Workbook
This book is very pretty: I said it. The coloring and font is spot on. The material is well covered too; I especially liked his presentation of the relationship between coupled and uncoupled electron systems via Clebsch-Gordan coefficients. Recommended.
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Add Computational Chemistry Workbook: Learning Through Examples, Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 16 different examples transforming the theories into applications invarious fields of chemistry. Includes , Computational Chemistry Workbook: Learning Through Examples to the inventory that you are selling on WonderClubX
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Add Computational Chemistry Workbook: Learning Through Examples, Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 16 different examples transforming the theories into applications invarious fields of chemistry. Includes , Computational Chemistry Workbook: Learning Through Examples to your collection on WonderClub |