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

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Springer Science & Business Media, Mar 31, 2003 - Science - 471 pages
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.
 

Contents

An Outline of What Computational Chemistry is All About
12 The tools of computational chemistry
13 Putting it all together
1
14 The philosophy of computational chemistry
2
References
3
Easier questions
4
The Concept of the Potential Energy Surface
7
22 Stationary points
11
Ab initio calculations
157
52 The basic principles of the ab initio method
158
53 Basis sets
208
electron correlation
229
55 Applications of the ab initio method
251
56 Strengths and weaknesses of ab initio calculations
320
57 Summary of chapter 5
321
References
322

23 The BornOppenheimer approximation
18
24 Geometry optimization
20
ZPE
27
26 Symmetry
31
27 Summary of chapter 2
36
References
37
Easier questions
38
Molecular Mechanics
41
32 The basic principles of MM
43
33 Examples of the use of MM
55
34 Geometries calculated by MM
62
35 Frequencies calculated by MM
66
36 Strengths
70
37 Summary of chapter 3
73
Easier questions
76
Introduction to Quantum Mechanics in Computational Chemistry
79
43 The application of the Schrodinger equation to chemistry by Huckel
93
44 The Extended Huckel Method
138
45 Summary of chapter 4
149
References
151
46 Easier questions
155
Easier questions
334
Semiempirical Calculations
337
63 Applications of SE methods
353
64 Strengths and weaknesses of SE methods
375
65 Summary of chapter 6
376
Easier questions
380
Density Functional Calculations
383
72 The basic principles of density functional theory
385
73 Applications of density functional theory
397
74 Strengths and weaknesses of DFT
434
75 Summary of chapter 7
435
References
436
Easier questions
442
Harder questions
443
Literature Software Books and Websites
445
82 To the literature
453
83 Software and hardware
455
References
458
Index
461
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About the author (2003)

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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