Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum MechanicsComputational 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 |
461 | |
Other editions - View all
Computational Chemistry: Introduction to the Theory and Applications of ... Errol Lewars No preview available - 2003 |
Common terms and phrases
ab initio AM1 and PM3 approximation atoms B3LYP basis functions basis set bond lengths bond orders C₁ carbon cation CBS-Q chapter charge Chem chemical CNDO coefficients computational chemistry corresponding density functional Dewar diagonalization dihedral angles electron correlation electron density electronic energy energy difference energy levels enthalpy errors Etotal experimental Figure Fock matrix force constant forcefield frequencies Gaussian geometry optimization give hartrees heat of formation Hückel method hydrogen initio calculations initio energy initio methods interactions ionization energies kinetic kJ mol-1 mathematical minimum MNDO mol-¹ molecular orbitals molecule Mulliken negative nonbonded nuclei orthogonal parameterization parameters pBP/DN Phys potential energy surface programs quantum mechanical reactant Reference relative energies repulsion Schrödinger equation semiempirical single-point Slater determinant species spectra stationary point structure symmetry Table theory transition two-electron integrals valence values vector vibrational wavefunction zero