Theoretical Chemistry for Chemists

Everything the 21th Century Chemist Should Know about Theoretical Chemistry

Tobias Grömke

• Publisher: GRIN Verlag
• Year: 2018
• Edition: 0
• eBook ISBN:
  9783668610927
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

Table of contents

• Inhaltsverzeichnis
• 0. Preface
• 0.1. Short Description, target audience, required Preknowledge
• 0.2. Introduction to the used Pathways of Argumentation and examples for the need of understanding more about Theoretical Chemistry
• 1. Overview about Theoretical-Methods
• 2. Basis set
• 2.1. Introduction
• 2.2. Pictorial-Imagination of Hilbert-Space
• 2.3. Orthogonality and relative behavior between different Solutions of the Schrödinger-Equation
• 2.4. First look at real Basis-Functions and appearing Integrals
• 2.5. The Schrödinger-Equation for the Hydrogen-Atom with a Gaussian-Ansatz
• 2.6. Ground-Principles of modern Basis-Set
• 2.6.1. Contracted-Gaussians
• 2.6.2. Basic Terms of modern Basis-Set
• 3. Post-Hartree-Fock-Methods
• 3.1. The Hartree-Product
• 3.2. Introduction to Slater-Determinants and Properties of Functionals
• 3.2.1. Construction of Slater-Determinants from Spin-Orbitals
• 3.2.2. Functionals
• 3.3. Hartree-Fock-Theory
• 3.3.1. Introduction, deepening of our Comprehension of Hilbert-Space and Eigenvalue-Equations
• 3.3.2. Derivation of the Hartree-Fock-Equations
• 3.3.3. The Hartree-Fock-Equations
• 3.4. Application of the Hartree-Fock-Theory
• 3.4.1. Roothaan-Hall-Equations
• 3.4.2. Open-Shell-Calculations, Configuration-Interaction, Full-CI and Correlation-Energy
• 3.4.3. Coupled-Cluster-Theory and Introduction to Application of Perturbation-Theory
• 5. Fundamental Principles of Density-Functional-Theory and Variations of DFT-Methods
• 6. Other Theories
• 6.1. Semi-Empirical-Methods
• 6.2. Quantum-Theory and Basis-Set in Solid-State-Physics (and esoteric☺)
• 6.3. How to find the best theoretical method,
• necessary for my desired Answer and how to chose the Optimal Functional for a DFT-Calculation with my System-Properties?
• 7. The most important Conclusion from modern
• Theoretical-Chemistry
• 8. Important Calculation-Types
• 8.1. Interaction-Energy, Potential-Energy-Surfaces and Counterpoise-Correction
• 8.2. Geometrical Optimizations vs. Varying Coefficients for Energy-Minims in other Calculations,
• Definition of the different Variations
• 8.3. Density-Calculations and other possible Calculations following the Geometry-Optimization
• 8.4. Spectra-Calculation; Pre-Calculations and Simplification using Group-Theory of Symmetry-Operators and Symmetry-Elements, Symmetry-Adapted-Methods
• 9. Molecular Dynamics/Monte-Carlo-Simulations and Future-Perspectives of Theoretical Chemistry
• 10. Literature
• 11. Acknowledgements