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

by Lewars, Errol G.

• ISBN13: 9781402074226
• ISBN10: 1402074220
• Edition: 1st
• Format: Paperback
• Copyright: 2003-04-01
• Publisher: Kluwer Academic Print on Demand

Summary

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 H??ckel 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.

Author Biography

Errol Lewars: Trent University, Peterborough, Ontario, Canada

Table of Contents

Preface	p. ix
An Outline of What Computational Chemistry is All About	p. 1
What you can do with computational chemistry	p. 1
The tools of computational chemistry	p. 2
Putting it all together	p. 3
The philosophy of computational chemistry	p. 4
Summary of chapter 1	p. 4
References	p. 5
Easier questions	p. 6
Harder questions	p. 6
The Concept of the Potential Energy Surface	p. 9
Perspective	p. 9
Stationary points	p. 13
The Born-Oppenheimer approximation	p. 20
Geometry optimization	p. 22
Stationary points and normal-mode vibrations: ZPE	p. 29
Symmetry	p. 33
Summary of chapter 2	p. 38
References	p. 39
Easier questions	p. 40
Harder questions	p. 40
Molecular Mechanics	p. 43
Perspective	p. 43
The basic principles of MM	p. 45
Examples of the use of MM	p. 57
Geometries calculated by MM	p. 64
Frequencies calculated by MM	p. 68
Strengths and weaknesses of MM	p. 72
Summary of chapter 3	p. 75
References	p. 75
Easier questions	p. 78
Harder questions	p. 78
Introduction to Quantum Mechanics in Computational Chemistry	p. 81
Perspective	p. 81
The development of quantum mechanics (The Schrodinger equation)	p. 82
The application of the Schrodinger equation to chemistry by Huckel	p. 95
The Extended Huckel Method	p. 140
Summary of chapter 4	p. 151
References	p. 153
Easier questions	p. 157
Harder questions	p. 157
Ab initio calculations	p. 159
Perspective	p. 159
The basic principles of the ab initio method	p. 160
Basis sets	p. 210
Post-HF calculations: electron correlation	p. 231
Applications of the ab initio method	p. 253
Strengths and weaknesses of ab initio calculations	p. 322
Summary of chapter 5	p. 323
References	p. 324
Easier questions	p. 336
Harder questions	p. 336
Semiempirical Calculations	p. 339
Perspective	p. 339
The basic principles of SCF SE methods	p. 340
Applications of SE methods	p. 355
Strengths and weaknesses of SE methods	p. 377
Summary of chapter 6	p. 378
References	p. 378
Easier questions	p. 382
Harder questions	p. 382
Density Functional Calculations	p. 385
Perspective	p. 385
The basic principles of density functional theory	p. 387
Applications of density functional theory	p. 399
Strengths and weaknesses of DFT	p. 436
Summary of chapter 7	p. 437
References	p. 438
Easier questions	p. 444
Harder questions	p. 445
Literature, Software, Books and Websites	p. 447
From the literature	p. 447
To the literature	p. 455
Software and hardware	p. 457
References	p. 460
Index	p. 463
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