Computational Quantum Chemistry

ISBN-13: 9780367679699 / Angielski / Twarda / 2021 / 691 str.

Ram Yatan Prasad;Pranita

Opis

Computational Quantum Chemistry is an extremely useful tool for teaching and research alike. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods.

Spis treści

1. Quantum Theory 2. Wave–Particle Duality 3. Mathematical Techniques 4. Quantum Mechanical Operators 5. Postulates of Quantum Mechanics 6. The Schrödinger Equation 7. Playing with the Schrödinger Equation 8. Hydrogen Atom 9. Approximate Methods 10. Diatomic Molecules 11. Multielectronic Systems 12. Polyatomic Molecules 13. Hückel Molecular Orbital Theory/Method 14. Density Functional Theory