Computational Chemistry

1. Front Matter

   Pages i-x

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2. An Outline of What Computational Chemistry is All About

   Pages 1-7

3. The Concept of the Potential Energy Surface

   Pages 9-41

4. Molecular Mechanics

   Pages 43-79

5. Introduction to Quantum Mechanics in Computational Chemistry

   Pages 81-158

6. Ab initio Calculations

   Pages 159-337

7. Semiempirical Calculations

   Pages 339-379

8. Density Functional Calculations

   Pages 385-445

9. Literature, Software, Books and Websites

   Pages 447-462

10. Back Matter

    Pages 463-471

    PDF

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.
The following concepts are illustrated and their possibilities and limitations are given:

- potential energy surfaces;
- simple and extended Hückel methods;
- ab initio, AM1 and related semiempirical methods;
- density functional theory (DFT).

Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

• chemistry
• computational chemistry
• density functional theory
• energy
• experiment

Highly recommended by CHOICE
"...Lewars writes clearly and uses illustrations and examples... End-of-chapter questions are divided into easier and harder levels and a large number of pertinent references are given. The reference material, including books on computational chemistry, appropriate Websites, examples of computational chemistry software with brief descriptions and critiques, and discussion of available hardware is worth the book's price. A welcome contribution to the field. Summing up: Highly recommended..."
(D.A. Johnson, Spring Arbor University in CHOICE, Current Reviews for Academic Libraries, March 2004)
"The end of puzzlement...outstanding overall impression and didactic value...a bargain for someone moving into the field of molecular modelling."
(Nachrichten aus der Chemie, 51:9 (September 2003) [Translated by E. Lewars].
"I'm convinced that it will be a staple for students everywhere. You've done a good job. Apropos PM3: Your approach here is good. Too often, science is presented dispassionately in books. To see some of the history of these methods makes them more real, I think."
(James J.P. Stewart, Stewart Computational Chemistry, USA (September 2003)
"I must say that your new text is admirable ... you seem to have found the right balance between theory and application which has eluded many in the past. The section on heats of formation was of particular interest to me because that is one of our primary needs, the computation of the thermochemistry of molecules & free radicals encountered in combustion."
(Dr. John M. Simmie, Chemistry Dept. & Environmental Change Institute, National University of Ireland (August 2003)
"Your book is beautifully conceived and executed. As you know, computational chemistry is a sprawling subject. Even when one picks out a few core topics to write about, one must still face the difficult challenge of striking the right balance between underlying theory, choosing the right method, and performance of each method. As I say, you have made beautiful choices. I hope the book finds its way on to many chemist (and chemistry student) desks."
(Alan Shusterman, Dept. of Chemistry, Reed College, Portland, OR, USA)

• Chemistry Department, Trent University, Peterborough, Canada

  Errol Lewars

Prof. Dr. E.G. Lewars Errol G. Lewars obtained his Ph.D. with Peter Yates at the University of Toronto, synthesizing “unnatural products”, then worked with R. B. Woodward at Harvard on vitamin B12, and with J. F. King at the University of Western Ontario on organosulfur compounds. He is currently Professor of Chemistry at Trent University, Peterborough, Ontario, Canada. The development of methods which provided a realistic assessment of the properties of unknown compounds induced him to move into computational chemistry. His work “Computational Chemistry. An Introduction to the Theory and Applications of Molecular and Quantum Mechanics” (published by Kluwer, 2003) was named as CHOICE magazine's "Outstanding Academic Title" of 2004.

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