Theoretical Chemistry for Chemists
eBook - PDF

Theoretical Chemistry for Chemists

Everything the 21th Century Chemist Should Know about Theoretical Chemistry

  1. 131 pages
  2. English
  3. PDF
  4. Available on iOS & Android
eBook - PDF

Theoretical Chemistry for Chemists

Everything the 21th Century Chemist Should Know about Theoretical Chemistry

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Yes, you can access Theoretical Chemistry for Chemists by Tobias Grömke in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Physical & Theoretical Chemistry. We have over one million books available in our catalogue for you to explore.

Information

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

Table of contents

  1. Inhaltsverzeichnis
  2. 0. Preface
  3. 0.1. Short Description, target audience, required Preknowledge
  4. 0.2. Introduction to the used Pathways of Argumentation and examples for the need of understanding more about Theoretical Chemistry
  5. 1. Overview about Theoretical-Methods
  6. 2. Basis set
  7. 2.1. Introduction
  8. 2.2. Pictorial-Imagination of Hilbert-Space
  9. 2.3. Orthogonality and relative behavior between different Solutions of the Schrödinger-Equation
  10. 2.4. First look at real Basis-Functions and appearing Integrals
  11. 2.5. The Schrödinger-Equation for the Hydrogen-Atom with a Gaussian-Ansatz
  12. 2.6. Ground-Principles of modern Basis-Set
  13. 2.6.1. Contracted-Gaussians
  14. 2.6.2. Basic Terms of modern Basis-Set
  15. 3. Post-Hartree-Fock-Methods
  16. 3.1. The Hartree-Product
  17. 3.2. Introduction to Slater-Determinants and Properties of Functionals
  18. 3.2.1. Construction of Slater-Determinants from Spin-Orbitals
  19. 3.2.2. Functionals
  20. 3.3. Hartree-Fock-Theory
  21. 3.3.1. Introduction, deepening of our Comprehension of Hilbert-Space and Eigenvalue-Equations
  22. 3.3.2. Derivation of the Hartree-Fock-Equations
  23. 3.3.3. The Hartree-Fock-Equations
  24. 3.4. Application of the Hartree-Fock-Theory
  25. 3.4.1. Roothaan-Hall-Equations
  26. 3.4.2. Open-Shell-Calculations, Configuration-Interaction, Full-CI and Correlation-Energy
  27. 3.4.3. Coupled-Cluster-Theory and Introduction to Application of Perturbation-Theory
  28. 5. Fundamental Principles of Density-Functional-Theory and Variations of DFT-Methods
  29. 6. Other Theories
  30. 6.1. Semi-Empirical-Methods
  31. 6.2. Quantum-Theory and Basis-Set in Solid-State-Physics (and esoteric☺)
  32. 6.3. How to find the best theoretical method,
  33. necessary for my desired Answer and how to chose the Optimal Functional for a DFT-Calculation with my System-Properties?
  34. 7. The most important Conclusion from modern
  35. Theoretical-Chemistry
  36. 8. Important Calculation-Types
  37. 8.1. Interaction-Energy, Potential-Energy-Surfaces and Counterpoise-Correction
  38. 8.2. Geometrical Optimizations vs. Varying Coefficients for Energy-Minims in other Calculations,
  39. Definition of the different Variations
  40. 8.3. Density-Calculations and other possible Calculations following the Geometry-Optimization
  41. 8.4. Spectra-Calculation; Pre-Calculations and Simplification using Group-Theory of Symmetry-Operators and Symmetry-Elements, Symmetry-Adapted-Methods
  42. 9. Molecular Dynamics/Monte-Carlo-Simulations and Future-Perspectives of Theoretical Chemistry
  43. 10. Literature
  44. 11. Acknowledgements