Short description Fills a gap for students learning computational and theoretical chemistry by approaching the theories from a practical perspective. Contains 16 different examples transforming the theories into applications in different fields of chemistry.
From the contents INTRODUCTION 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 SCHRÖDINGER 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 HÜCKEL MOLECULAR ORBITAL THEORY: STABILITY OF CONJUGATED CARBON PI-SYSTEMS Aim Theoretical Background Demonstration Problems Review and Summary HÜCKEL 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
