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Library | Item Barcode | Call Number | Material Type | Item Category 1 | Status |
|---|---|---|---|---|---|
Searching... | 30000004598839 | QD455.3.C64 L48 2003 | Open Access Book | Book | Searching... |
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Summary
Author Notes
Errol Lewars: Chemistry Department, Trent University, Peterborough, Ontario, Canada
Reviews 1
Choice Review
This third edition by Lewars (Trent Univ., Peterborough, Ontario, Canada) continues the excellent treatment of computational chemistry (i.e., molecular modeling). The praise that is found in previous reviews of the first (CH, Mar'04, 41-4056) and second (CH, Jun'11, 48-5695) editions of this title continues to be fully justified. Differences in this edition include removing earlier typos, editing previous material for clarity, updating biographical footnotes, and updating developments and references from 2010 to 2015. Connections with experimental tools and well-executed diagrams, illustrations, and examples are pervasive. Some chapter titles include "Molecular Mechanics," "Ab initio Calculations," "Semiempirical Calculations," and "Density Functional Calculations." Strengths and weaknesses of the calculations are assessed. Matrix methods are introduced and used. The last chapter of the book includes valuable literature, software, and hardware materials. Each chapter concludes with easier and harder questions; there are 70 pages of answers provided at the end of the work. This is a thoroughly outstanding and motivational text. Summing Up: Essential. Upper-division undergraduates and above; faculty and professionals. --Arlen E Viste, Augustana University
Table of Contents
| Preface | p. ix |
| 1 An Outline of What Computational Chemistry is All About | p. 1 |
| 1.1 What you can do with computational chemistry | p. 1 |
| 1.2 The tools of computational chemistry | p. 2 |
| 1.3 Putting it all together | p. 3 |
| 1.4 The philosophy of computational chemistry | p. 4 |
| 1.5 Summary of chapter 1 | p. 4 |
| References | p. 5 |
| Easier questions | p. 6 |
| Harder questions | p. 6 |
| 2 The Concept of the Potential Energy Surface | p. 9 |
| 2.1 Perspective | p. 9 |
| 2.2 Stationary points | p. 13 |
| 2.3 The Born-Oppenheimer approximation | p. 20 |
| 2.4 Geometry optimization | p. 22 |
| 2.5 Stationary points and normal-mode vibrations: ZPE | p. 29 |
| 2.6 Symmetry | p. 33 |
| 2.7 Summary of chapter 2 | p. 38 |
| References | p. 39 |
| Easier questions | p. 40 |
| Harder questions | p. 40 |
| 3 Molecular Mechanics | p. 43 |
| 3.1 Perspective | p. 43 |
| 3.2 The basic principles of MM | p. 45 |
| 3.3 Examples of the use of MM | p. 57 |
| 3.4 Geometries calculated by MM | p. 64 |
| 3.5 Frequencies calculated by MM | p. 68 |
| 3.6 Strengths and weaknesses of MM | p. 72 |
| 3.7 Summary of chapter 3 | p. 75 |
| References | p. 75 |
| Easier questions | p. 78 |
| Harder questions | p. 78 |
| 4 Introduction to Quantum Mechanics in Computational Chemistry | p. 81 |
| 4.1 Perspective | p. 81 |
| 4.2 The development of quantum mechanics (The Schrodinger equation) | p. 82 |
| 4.3 The application of the Schrodinger equation to chemistry by Huckel | p. 95 |
| 4.4 The Extended Huckel Method | p. 140 |
| 4.5 Summary of chapter 4 | p. 151 |
| References | p. 153 |
| 4.6 Easier questions | p. 157 |
| 4.7 Harder questions | p. 157 |
| 5 Ab initio calculations | p. 159 |
| 5.1 Perspective | p. 159 |
| 5.2 The basic principles of the ab initio method | p. 160 |
| 5.3 Basis sets | p. 210 |
| 5.4 Post-HF calculations: electron correlation | p. 231 |
| 5.5 Applications of the ab initio method | p. 253 |
| 5.6 Strengths and weaknesses of ab initio calculations | p. 322 |
| 5.7 Summary of chapter 5 | p. 323 |
| References | p. 324 |
| Easier questions | p. 336 |
| Harder questions | p. 336 |
| 6 Semiempirical Calculations | p. 339 |
| 6.1 Perspective | p. 339 |
| 6.2 The basic principles of SCF SE methods | p. 340 |
| 6.3 Applications of SE methods | p. 355 |
| 6.4 Strengths and weaknesses of SE methods | p. 377 |
| 6.5 Summary of chapter 6 | p. 378 |
| References | p. 378 |
| Easier questions | p. 382 |
| Harder questions | p. 382 |
| 7 Density Functional Calculations | p. 385 |
| 7.1 Perspective | p. 385 |
| 7.2 The basic principles of density functional theory | p. 387 |
| 7.3 Applications of density functional theory | p. 399 |
| 7.4 Strengths and weaknesses of DFT | p. 436 |
| 7.5 Summary of chapter 7 | p. 437 |
| References | p. 438 |
| Easier questions | p. 444 |
| Harder questions | p. 445 |
| 8 Literature, Software, Books and Websites | p. 447 |
| 8.1 From the literature | p. 447 |
| 8.2 To the literature | p. 455 |
| 8.3 Software and hardware | p. 457 |
| References | p. 460 |
| Index | p. 463 |
