Umfang:
1 Online-Resource (xxii, 638 Seiten)
,
Diagramme
Ausgabe:
Third edition
ISBN:
9781118825983
,
9781118825952
Inhalt:
Introduction to Computational Chemistry -- Contents -- Preface to the First Edition -- Preface to the Second Edition -- Preface to the Third Edition -- 1 Introduction -- 1.1 Fundamental Issues -- 1.2 Describing the System -- 1.3 Fundamental Forces -- 1.4 The Dynamical Equation -- 1.5 Solving the Dynamical Equation -- 1.6 Separation of Variables -- 1.6.1 Separating Space and Time Variables -- 1.6.2 Separating Nuclear and Electronic Variables -- 1.6.3 Separating Variables in General -- 1.7 Classical Mechanics -- 1.7.1 The Sun-Earth System -- 1.7.2 The Solar System -- 1.8 Quantum Mechanics
Inhalt:
1.8.1 A Hydrogen-Like Atom -- 1.8.2 The Helium Atom -- 1.9 Chemistry -- References -- 2 Force Field Methods -- 2.1 Introduction -- 2.2 The Force Field Energy -- 2.2.1 The Stretch Energy -- 2.2.2 The Bending Energy -- 2.2.3 The Out-of-Plane Bending Energy -- 2.2.4 The Torsional Energy -- 2.2.5 The van der Waals energy -- 2.2.6 The Electrostatic Energy: Atomic Charges -- 2.2.7 The Electrostatic Energy: Atomic Multipoles -- 2.2.8 The Electrostatic Energy: Polarizability and Charge Penetration Effects -- 2.2.9 Cross Terms -- 2.2.10 Small Rings and Conjugated Systems
Inhalt:
2.2.11 Comparing Energies of Structurally Different Molecules -- 2.3 Force Field Parameterization -- 2.3.1 Parameter Reductions in Force Fields -- 2.3.2 Force Fields for Metal Coordination Compounds -- 2.3.3 Universal Force Fields -- 2.4 Differences in Atomistic Force Fields -- 2.5 Water Models -- 2.6 Coarse Grained Force Fields -- 2.7 Computational Considerations -- 2.8 Validation of Force Fields -- 2.9 Practical Considerations -- 2.10 Advantages and Limitations of Force Field Methods -- 2.11 Transition Structure Modeling -- 2.11.1 Modeling the TS as a Minimum Energy Structure
Inhalt:
2.11.2 Modeling the TS as a Minimum Energy Structure on the Reactant/Product Energy Seam -- 2.11.3 Modeling the Reactive Energy Surface by Interacting Force Field Functions -- 2.11.4 Reactive Force Fields -- 2.12 Hybrid Force Field Electronic Structure Methods -- References -- 3 Hartree-Fock Theory -- 3.1 The Adiabatic and Born-Oppenheimer Approximations -- 3.2 Hartree-Fock Theory -- 3.3 The Energy of a Slater Determinant -- 3.4 Koopmans' Theorem -- 3.5 The Basis Set Approximation -- 3.6 An Alternative Formulation of the Variational Problem -- 3.7 Restricted and Unrestricted Hartree-Fock
Inhalt:
3.8 SCF Techniques -- 3.8.1 SCF Convergence -- 3.8.2 Use of Symmetry -- 3.8.3 Ensuring that the HF Energy Is a Minimum, and the Correct Minimum -- 3.8.4 Initial Guess Orbitals -- 3.8.5 Direct SCF -- 3.8.6 Reduced Scaling Techniques -- 3.8.7 Reduced Prefactor Methods -- 3.9 Periodic Systems -- References -- 4 Electron Correlation Methods -- 4.1 Excited Slater Determinants -- 4.2 Configuration Interaction -- 4.2.1 CI Matrix Elements -- 4.2.2 Size of the CI Matrix -- 4.2.3 Truncated CI Methods -- 4.2.4 Direct CI Methods
Inhalt:
4.3 Illustrating how CI Accounts for Electron Correlation, and the RHF Dissociation Problem
Anmerkung:
Description based upon print version of record
Weitere Ausg.:
ISBN 9781118825990
Weitere Ausg.:
Erscheint auch als Druck-Ausgabe Jensen, Frank, 1961 - Introduction to computational chemistry Chichester, West Sussex : Wiley, 2017 ISBN 9781118825990
Weitere Ausg.:
ISBN 1118825993
Sprache:
Englisch
Fachgebiete:
Chemie/Pharmazie
Schlagwort(e):
Chemie
;
Computerunterstütztes Verfahren
;
MO-Theorie
;
Valenztheorie
;
Computational chemistry
;
Electronic books
;
Lehrbuch
;
Lehrbuch
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