| Description |
x, 471 pages : illustrations (some color) ; 24 cm |
| Series |
Springer Nature Book Archives Millennium (2000-2004)
|
| Contents |
Machine derived contents note: Preface ix -- -- 1 An Outline of What Computational Chemistry is All About 1 -- 1.1 What you can do with computational chemistry 1 -- 1.2 The tools of computational chemistry 2 -- 1.3 Putting it all together 3 -- 1.4 The philosophy of computational chemistry 4 -- 1.5 Summary of chapter 1 4 -- References 5 -- Easier questions 6 -- Harder questions 6 -- -- 2 The Concept of the Potential Energy Surface 9 -- 2.1 Perspective 9 -- 2.2 Stationary points 13 -- 2.3 The Born-Oppenheimer approximation 20 -- 2.4 Geometry optimization 22 -- 2.5 Stationary points and normal-mode vibrations: ZPE 29 -- 2.6 Symmetry 33 -- 2.7 Summary of chapter 2 38 -- References 39 -- Easier questions 40 -- Harder questions 40 -- -- 3 Molecular Mechanics 43 -- 3.1 Perspective 43 -- 3.2 The basic principles of MM 45 -- 3.3 Examples of the use of MM 57 -- 3.4 Geometries calculated by MM 64 -- 3.5 Frequencies calculated by MM 68 -- 3.6 Strengths and weaknesses of MM 72 -- 3.7 Summary of chapter 3 75 -- References 75 -- Easier questions 78 -- Harder questions 78 -- -- 4 Introduction to Quantum Mechanics in Computational Chemistry 81 -- 4.1 Perspective 81 -- 4.2 The development of quantum mechanics -- (The Schrodinger equation) 82 -- 4.3 The application of the Schr6dinger equation to -- chemistry by Hiickel 95 -- -- -- -- -- viii Contents -- -- 4.4 The Extended Hiickel Method 140 -- 4.5 Summary of chapter 4 151 -- References 153 -- 4.6 Easier questions 157 -- 4.7 Harder questions 157 -- -- 5 Ab initio calculations 159 -- 5.1 Perspective 159 -- 5.2 The basic principles of the ab initio method 160 -- 5.3 Basis sets 210 -- 5.4 Post-HF calculations: electron correlation 231 -- 5.5 Applications of the ab initio method 253 -- 5.6 Strengths and weaknesses of ab initio calculations 322 -- 5.7 Summary of chapter 5 323 -- References 324 -- Easier questions 336 -- Harder questions 336 -- -- 6 Semiempirical Calculations 339 -- 6.1 Perspective 339 -- 6.2 The basic principles of SCF SE methods 340 -- 6.3 Applications of SE methods 355 -- 6.4 Strengths and weaknesses of SE methods 377 -- 6.5 Summary of chapter 6 378 -- References 378 -- Easier questions 382 -- Harder questions 382 -- -- 7 Density Functional Calculations 385 -- 7.1 Perspective 385 -- 7.2 The basic principles of density functional theory 387 -- 7.3 Applications of density functional theory 399 -- 7.4 Strengths and weaknesses of DFT 436 -- 7.5 Summary of chapter 7 437 -- References 438 -- Easier questions 444 -- Harder questions 445 -- -- 8 Literature, Software, Books and Websites 447 -- 8.1 From the literature 447 -- 8.2 To the literature 455 -- 8.3 Software and hardware 457 -- References 460 -- -- Index 463 |
| 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 Hckel 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 |
| Bibliography |
Includes bibliographical references and index |
| Notes |
Print version record |
| Subject |
Chemistry, Physical and theoretical -- Computer simulation.
|
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Chemistry -- Data processing.
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Quantum chemistry -- Computer simulation.
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Molecular structure -- Computer simulation.
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| Genre/Form |
Festschriften.
|
| LC no. |
2003544959 |
| ISBN |
1402072856 acid-free paper |
|
1402074220 paperback |
|
