Preface | |
Basics of Computational Chemistry | |
Aim of this Book | |
How to use this Book | |
Structure of this Book | |
The Chapters | |
The Software | |
Molecular Coordinates And Symmetry | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Vibrations Of Diatomic Molecules: The Harmonic Approximation | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Vibrations Of Diatomic Molecules: The Schrodinger Equation | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Atomic Orbitals | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Ionisation Potentials And Electron Affinities Of Atoms | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Huckel Molecular Orbital Theory: Stability Of Conjugated Carbon Pi-Systems | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Huckel Molecular Orbital Theory: Bond Order, Charge Order, And Molecular Orbitals | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Geometry Optimization Of A Diatomic Molecule | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
The Electron Spin | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Vibrational Spectroscopy | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Vibrational Spectroscopy And Character Tables -Advanced Topics | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Ionisation Potential And Electron Affinities Of Molecules | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Thermochemistry | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Molecular Dynamics -Basic Concepts | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Molecular Dynamics And Basic Thermodynamics | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Molecular Dynamics -Simulated Annealing | |
Aim | |
Theoretical Background | |
Demonstration | |
Problems | |
Review and Summary | |
Appendix: The Computational Chemistry Software Delivered With This Book | |
Getting Started | |
A Brief Introduction to Linux | |
Character Tables for Chemically Important Point Groups | |
Computational Chemistry Software Delivered with this Book | |
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