Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Lewars, Errol G.

ISBN 10: 1402072856 / ISBN 13: 9781402072857

Published by Springer, 2003

About this Item

Former library book; may include library markings. Used book that is in excellent condition. May show signs of wear or have minor defects.

Seller Inventory # 2936870-75

Bibliographic Details

• Title: Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics
• Publisher: Springer
• Publication Date: 2003
• Language: English
• ISBN 10: 1402072856
• ISBN 13: 9781402072857
• Binding: Hardcover
• Condition: Very Good
• Weight: 1.88 pounds

About this title

Synopsis

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.

About the Author

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.