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.
Rezensionen / Stimmen
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)
Sprache
Verlagsort
Zielgruppe
Für höhere Schule und Studium
Für Beruf und Forschung
Research
Illustrationen
Maße
Höhe: 23.5 cm
Breite: 15.5 cm
Dicke: 28 mm
Gewicht
ISBN-13
978-1-4020-7285-7 (9781402072857)
DOI
Schweitzer Klassifikation
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.
1: An outline of what computational chemistry is all about. 1.1. What you can do with computational chemistry. 1.2. The tools of computational chemistry. 1.3. Putting it all together. 1.4. The philosophy of computational chemistry. 1.5. Summary of Chapter 1. References. 2: The concept of the potential energy surface. 2.1. Perspective. 2.2. Stationary points. 2.3. The Born-Oppenheimer approximation. 2.4. Geometry optimization. 2.5. Stationary points and normal-mode vibrations. Zero point energy. 2.6. Symmetry. 2.7. Summary. References. 3: Molecular mechanics. 3.1. Perspective. 3.2. The basic principles of molecular mechanics. 3.3. Examples of the use of molecular mechanics. 3.4. Geometries calculated by MM. 3.5. Frequencies calculated by MM. 3.6. Strengths and weaknesses of molecular mechanics. 3.7. Summary of chapter 3. References. 4: Introduction to quantum mechanics in computational chemistry. 4.1. Perspective. 4.2. The development of quantum mechanics. The Schrödinger equation. 4.3. The application of the Schrödinger equation to chemistry by Hückel. 4.4. The Extended Hückel Method. 4.5. Summary of chapter 4. References. M 5: Ab initio calculations. 5.1. Perspective. 5.2. The basic principles of the ab initio method. 5.3. Basis sets. 5.4. Post-Hartree-Fock Calculations: electron correlation. 5.5. Applications of the ab initio method.5.6. Strengths and weaknesses of ab initio calculations. 5.7. Summary of chapter 5. References. 6: Semiempirical calculations. 6.1. Perspective. 6.2. The basic principles of SCF semiempirical methods. 6.3. Applications of semiempirical methods. 6.4. Strengths and weaknesses of semiempirical methods. 6.5. Summary of chapter 6. References. 7: Density functional calculations. 7.1. Perspective. 7.2. The basic principles of density functional theory. 7.3. Applications of density functional theory. 7.4. Strengths and weaknesses of DFT. 7.5. Summary of chapter 7. References. 8: Literature, software, books and websites. 8.1. From the literature. 8.2. To the literature. 8.3. Software and hardware. Postscript. References. Index.
