Computational Chemistry (2^nd Ed., 2nd ed. 2011) Introduction to the Theory and Applications of Molecular and Quantum Mechanics

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry.

"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 Hueckel 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. 

1. An outline of what computational chemistry is all about.- 2. The concept of the potential energy surface.- 3. Molecular mechanics.- 4. Introduction to quantum mechanics in computational chemistry.- 5. Ab initio calculations.- 6. Semiempirical calculations.- 7. Density functional calculations.- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals.- 9. Selected literature highlights, books, websites, software and hardware.

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.

The second edition of this popular textbook takes a pedagogical approach Includes questions (classed as 'harder' and 'easier') which are aimed at students of varying abilities The only textbook on this subject to genuinely cover the basics Each chapter is presented with an initial historical overview thus enlightening students and guiding them away from the usual 'dry' presentation of facts. A must for computational chemistry university lecturers Includes supplementary material: sn.pub/extras