The only text with a practical approach to theoretical chemistry and the fundamentals of computational chemistry, this book is universal in that it is not limited to a particular computer code or program.
The experienced authors have successfully used these labs for several courses and adopt here an excellent didactic approach, clearly explaining the underlying theory before providing practical examples for students to test on their own computers.
This edition is revised and updated with approximately 15% new content, and now includes several new problems as well as an augmented list of references to guide readers in finding material for further reading. An accompanying website contains the Linux software and all necessary programs for downloading.
Aimed at advanced undergraduate, graduate, advanced bachelor and masters students taking a physical chemistry, a computational chemistry or a theoretical chemistry course, as well as at university teachers designing teaching labs for these courses.
The experienced authors have successfully used these labs for several courses and adopt here an excellent didactic approach, clearly explaining the underlying theory before providing practical examples for students to test on their own computers.
This edition is revised and updated with approximately 15% new content, and now includes several new problems as well as an augmented list of references to guide readers in finding material for further reading. An accompanying website contains the Linux software and all necessary programs for downloading.
Aimed at advanced undergraduate, graduate, advanced bachelor and masters students taking a physical chemistry, a computational chemistry or a theoretical chemistry course, as well as at university teachers designing teaching labs for these courses.
Table of Contents
INTRODUCTIONBasics 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
