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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 methodsAdditional 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 94...
