Introduction to Computational Chemistry

Informationen zum Autor Professor Frank Jensen, Department of Chemistry, Aarhus University, Denmark Frank Jensen obtained his Ph.D. from UCLA in 1987 with Professors C. S. Foote and K. N. Houk, and is currently an Associate Professor in the Department of Chemistry, Aarhus University, Denmark. He has published over 120 papers and articles, and has been a member of the editorial boards of Advances in Quantum Chemistry (2005 - 2011) and the International Journal of Quantum Chemistry (2006-2011). Klappentext Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3 Zusammenfassung Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Inhaltsverzeichnis Preface to the First Edition xv Preface to the Second Edition xix Preface to the Third Edition xxi 1 Introduction 1 1.1 Fundamental Issues 2 1.2 Describing the System 3 1.3 Fundamental Forces 3 1.4 The Dynamical Equation 5 1.5 Solving the Dynamical Equation 7 1.6 Separation of Variables 8 1.6.1 Separating Space and Time Variables 9 1.6.2 Separating Nuclear and Electronic Variables 9 1.6.3 Separating Variables in General 10 1.7 Classical Mechanics 11 1.7.1 The Sun-Earth System 11 1.7.2 The Solar System 12 1.8 Quantum Mechanics 13 1.8.1 A Hydrogen-Like Atom 13 1.8.2 The Helium Atom 16 1.9 Chemistry 18 References 19 2 Force Field Methods 20 2.1 Introduction 20 2.2 The Force Field Energy 21 2.2.1 The Stretch Energy 23 2.2.2 The Bending Energy 25 2.2.3 The Out-of-Plane Bending Energy 28 2.2.4 The Torsional Energy 28 2.2.5 The van der Waals energy 32 2.2.6 The Electrostatic Energy: Atomic Charges 37 2.2.7 The Electrostatic Energy: Atomic Multipoles 41 2.2.8 The Electrostatic Energy: Polarizability and Charge Penetration Effects 42 2.2.9 Cross Terms 48 2.2.10 Small Rings and Conjugated Systems 49 2.2.11 Comparing Energies of Structurally Different Molecules 51 2.3 Force Field Parameterization 53 2.3.1 Parameter Reductions in Force Fields 58 2.3.2 Force Fields for Metal Coordination Compounds 59 2.3.3 Universal Force Fields 62 2.4 Differences in Atomistic Force Fields 62 2.5 Water Models 66 2.6 Coarse Grained Force Fields 67 2.7 Computational Considerations 69 2.8 Validation of Force Fields 71 2.9 Practical Considerations 73 2.10 Advantages and Limitations of Force Field Methods 73 2.11 Transition Structure Modeling 74 2.11.1 Modeling the TS as a Minimum Energy Structure 74 2.11.2 Modeling the TS as a Minimum Energy Structure on the Reactant/Product Energy Seam 75 2.11.3 Modeling the Reactive Energy Surface by Interacting Force Field Functions 76 2.11.4 Reactive Force Fields 77 2.12 Hybrid Force Field Electronic Structure Methods 78 References 82 3 Hartree-Fock Theory 88 3.1 The Adiabatic and Born-Oppenheimer Approximations 90 3.2 Hartree-Fock Theory 9...

List of contents

Preface to the First Edition xv
 
Preface to the Second Edition xix
 
Preface to the Third Edition xxi
 
1 Introduction 1
 
1.1 Fundamental Issues 2
 
1.2 Describing the System 3
 
1.3 Fundamental Forces 3
 
1.4 The Dynamical Equation 5
 
1.5 Solving the Dynamical Equation 7
 
1.6 Separation of Variables 8
 
1.7 Classical Mechanics 11
 
1.8 Quantum Mechanics 13
 
1.9 Chemistry 18
 
References 19
 
2 Force Field Methods 20
 
2.1 Introduction 20
 
2.2 The Force Field Energy 21
 
2.3 Force Field Parameterization 53
 
2.4 Differences in Atomistic Force Fields 62
 
2.5 Water Models 66
 
2.6 Coarse Grained Force Fields 67
 
2.7 Computational Considerations 69
 
2.8 Validation of Force Fields 71
 
2.9 Practical Considerations 73
 
2.10 Advantages and Limitations of Force Field Methods 73
 
2.11 Transition Structure Modeling 74
 
2.12 Hybrid Force Field Electronic Structure Methods 78
 
References 82
 
3 Hartree-Fock Theory 88
 
3.1 The Adiabatic and Born-Oppenheimer Approximations 90
 
3.2 Hartree-FockTheory 94
 
3.3 The Energy of a Slater Determinant 95
 
3.4 Koopmans' Theorem 100
 
3.5 The Basis Set Approximation 101
 
3.6 An Alternative Formulation of the Variational Problem 105
 
3.7 Restricted and Unrestricted Hartree-Fock 106
 
3.8 SCF Techniques 108
 
3.9 Periodic Systems 119
 
References 121
 
4 Electron Correlation Methods 124
 
4.1 Excited Slater Determinants 125
 
4.2 Configuration Interaction 128
 
4.3 Illustrating how CI Accounts for Electron Correlation, and the RHF Dissociation Problem 135
 
4.4 The UHF Dissociation and the Spin Contamination Problem 138
 
4.5 Size Consistency and Size Extensivity 142
 
4.6 Multiconfiguration Self-Consistent Field 143
 
4.7 Multireference Configuration Interaction 148
 
4.8 Many-Body Perturbation Theory 148
 
4.9 Coupled Cluster 157
 
4.10 Connections between Coupled Cluster, Configuration Interaction and Perturbation Theory 162
 
4.11 Methods Involving the Interelectronic Distance 166
 
4.12 Techniques for Improving the Computational Efficiency 169
 
4.13 Summary of Electron Correlation Methods 174
 
4.14 Excited States 176
 
4.15 Quantum Monte Carlo Methods 183
 
References 185
 
5 Basis Sets 188
 
5.1 Slater- and Gaussian-Type Orbitals 189
 
5.2 Classification of Basis Sets 190
 
5.3 Construction of Basis Sets 194
 
5.4 Examples of Standard Basis Sets 200
 
5.5 Plane Wave Basis Functions 208
 
5.6 Grid and Wavelet Basis Sets 210
 
5.7 Fitting Basis Sets 211
 
5.8 Computational Issues 211
 
5.9 Basis Set Extrapolation 212
 
5.10 Composite Extrapolation Procedures 215
 
5.11 Isogyric and Isodesmic Reactions 222
 
5.12 Effective Core Potentials 223
 
5.13 Basis Set Superposition and Incompleteness Errors 226
 
References 228
 
6 Density Functional Methods 233
 
6.1 Orbital-Free Density Functional Theory 234
 
6.2 Kohn-Sham Theory 235
 
6.3 Reduced Density Matrix and Density Cumulant Methods 237
 
6.4 Exchange and Correlation Holes 241
 
6.5 Exchange-Correlation Functionals 244
 
6.6 Performance of Density Functional Methods 258
 
6.7 Computational Considerations 260
 
6.8 Differences between Density Functional Theory and Hartree-Fock

Product details

• Authors: F Jensen, Frank Jensen, Frank (Odense University Jensen, Jensen Frank
• Publisher: Wiley, John and Sons Ltd
• Languages: English
• Product format: Paperback / Softback
• Released: 03.02.2017
• EAN: 9781118825990
• ISBN: 978-1-118-82599-0
• No. of pages: 672
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Physical chemistry; Chemie, Physik, Mathematische Physik, chemistry, Physics, Computational Chemistry, Computational Chemistry u. Molecular Modeling, Computational Chemistry & Molecular Modeling, Quantenchemie, Mathematical & Computational Physics, Quantum Chemistry